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860786-67-0 | 4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CAS No: 860786-67-0 Catalog No: AG004P6I MDL No:MFCD03787644
Product Description
Catalog Number:
AG004P6I
Chemical Name:
4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CAS Number:
860786-67-0
Molecular Formula:
C13H14ClN3O
Molecular Weight:
263.7228
MDL Number:
MFCD03787644
IUPAC Name:
4-(4-chlorophenyl)-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
InChI:
InChI=1S/C13H14ClN3O/c1-9-15-16(8-10-2-3-10)13(18)17(9)12-6-4-11(14)5-7-12/h4-7,10H,2-3,8H2,1H3
InChI Key:
VBLLLRJHBQSYDI-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)n1c(C)nn(c1=O)CC1CC1
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.083g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.725g/mol
Monoisotopic Mass:
263.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
35.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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