4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile

C14H13N7O — CID 66627972

IUPAC4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile
SMILESCC(=O)C(C#N)C(c1ccc(C#N)cc1)n1nc(N)nc1N
InChIInChI=1S/C14H13N7O/c1-8(22)11(7-16)12(21-14(18)19-13(17)20-21)10-4-2-9(6-15)3-5-10/h2-5,11-12H,1H3,(H4,17,18,19,20)
InChIKeyWUOPMEORRISIEL-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.63
Rot. Bonds4

About 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile

4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile (PubChem CID 66627972) has the molecular formula C14H13N7O and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile.

Molecular Properties

Compound Name4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile
PubChem CID66627972
Molecular FormulaC14H13N7O
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile
SMILESCC(=O)C(C#N)C(c1ccc(C#N)cc1)n1nc(N)nc1N
InChIInChI=1S/C14H13N7O/c1-8(22)11(7-16)12(21-14(18)19-13(17)20-21)10-4-2-9(6-15)3-5-10/h2-5,11-12H,1H3,(H4,17,18,19,20)
InChIKeyWUOPMEORRISIEL-UHFFFAOYSA-N
XLogP0.63
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
2-amino-8-(4-cyanophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82557691
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 169442887
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-(1-aminoethyl)benzonitrile
CID 11544790
methyl (3S)-3-amino-3-(4-cyanophenyl)-2,2-dimethylpropanoate
CID 171245582
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile?
The IUPAC name of 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile (CID 66627972) is 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile.
What is the SMILES notation for 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile?
The canonical SMILES for 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile is CC(=O)C(C#N)C(c1ccc(C#N)cc1)n1nc(N)nc1N.
What is the InChIKey of 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile?
The InChIKey is WUOPMEORRISIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O/c1-8(22)11(7-16)12(21-14(18)19-13(17)20-21)10-4-2-9(6-15)3-5-10/h2-5,11-12H,1H3,(H4,17,18,19,20).
What are the key properties of 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile?
4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile has a molecular weight of 295.31 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-1-(3,5-diamino-1,2,4-triazol-1-yl)-3-oxobutyl]benzonitrile is sourced from PubChem (CID 66627972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).