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132464-59-6 | 2-Propyn-1-ol, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-
CAS No: 132464-59-6 Catalog No: AG0010P7 MDL No:
Product Description
Catalog Number:
AG0010P7
Chemical Name:
2-Propyn-1-ol, 3-[4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-2-yl]-
CAS Number:
132464-59-6
Molecular Formula:
C18H13ClN4OS
Molecular Weight:
368.8400
IUPAC Name:
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-yn-1-ol
InChI:
InChI=1S/C18H13ClN4OS/c1-11-21-22-16-10-20-17(13-6-2-3-7-15(13)19)14-9-12(5-4-8-24)25-18(14)23(11)16/h2-3,6-7,9,24H,8,10H2,1H3
InChI Key:
SAICKZLDVXOFFG-UHFFFAOYSA-N
SMILES:
OCC#Cc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Properties
Complexity:
602
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.05g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
368.839g/mol
Monoisotopic Mass:
368.05g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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