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939-08-2 | 3-(Pyridin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CAS No: 939-08-2 Catalog No: AG00H84M MDL No:MFCD19685619
Product Description
Catalog Number:
AG00H84M
Chemical Name:
3-(Pyridin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CAS Number:
939-08-2
Molecular Formula:
C7H6N4O
Molecular Weight:
162.1487
MDL Number:
MFCD19685619
IUPAC Name:
3-pyridin-4-yl-1,4-dihydro-1,2,4-triazol-5-one
InChI:
InChI=1S/C7H6N4O/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChI Key:
UKPXYDJSESBHPR-UHFFFAOYSA-N
SMILES:
O=c1[nH]nc([nH]1)c1ccncc1
Properties
Complexity:
219
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
162.054g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
162.152g/mol
Monoisotopic Mass:
162.054g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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