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828911-25-7 | Phenol, 4-[(4,5-diamino-4H-1,2,4-triazol-3-yl)methyl]-
CAS No: 828911-25-7 Catalog No: AG00559O MDL No:
Product Description
Catalog Number:
AG00559O
Chemical Name:
Phenol, 4-[(4,5-diamino-4H-1,2,4-triazol-3-yl)methyl]-
CAS Number:
828911-25-7
Molecular Formula:
C9H11N5O
Molecular Weight:
205.2165
IUPAC Name:
4-[(4,5-diamino-1,2,4-triazol-3-yl)methyl]phenol
InChI:
InChI=1S/C9H11N5O/c10-9-13-12-8(14(9)11)5-6-1-3-7(15)4-2-6/h1-4,15H,5,11H2,(H2,10,13)
InChI Key:
NOHBPMKWWZXRSS-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)Cc1nnc(n1N)N
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.096g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
205.221g/mol
Monoisotopic Mass:
205.096g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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