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101751-77-3 | Phosphonochloridic acid, (5-amino-1H-1,2,4-triazol-1-yl)-, phenyl ester (9CI)
CAS No: 101751-77-3 Catalog No: AG0005EO MDL No:
Product Description
Catalog Number:
AG0005EO
Chemical Name:
Phosphonochloridic acid, (5-amino-1H-1,2,4-triazol-1-yl)-, phenyl ester (9CI)
CAS Number:
101751-77-3
Molecular Formula:
C8H8ClN4O2P
Molecular Weight:
258.6015
IUPAC Name:
2-[chloro(phenoxy)phosphoryl]-1,2,4-triazol-3-amine
InChI:
InChI=1S/C8H8ClN4O2P/c9-16(14,13-8(10)11-6-12-13)15-7-4-2-1-3-5-7/h1-6H,(H2,10,11,12)
InChI Key:
APMSBHKOTDDMKX-UHFFFAOYSA-N
SMILES:
Nc1ncnn1P(=O)(Oc1ccccc1)Cl
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.602g/mol
Monoisotopic Mass:
258.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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