1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile

C13H10N6 — CID 60709700

IUPAC1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C13H10N6/c14-6-13-15-10-18(17-13)8-11-7-16-19(9-11)12-4-2-1-3-5-12/h1-5,7,9-10H,8H2
InChIKeyATDCIBVJWCLCGU-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.38
Rot. Bonds3

About 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 60709700) has the molecular formula C13H10N6 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID60709700
Molecular FormulaC13H10N6
Molecular Weight250.27 g/mol
Exact Mass250.10
IUPAC Name1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cnn(-c3ccccc3)c2)n1
InChIInChI=1S/C13H10N6/c14-6-13-15-10-18(17-13)8-11-7-16-19(9-11)12-4-2-1-3-5-12/h1-5,7,9-10H,8H2
InChIKeyATDCIBVJWCLCGU-UHFFFAOYSA-N
XLogP1.38
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
4-methyl-2-oxo-1-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carbonitrile
CID 86795241
4-bromo-3-nitro-1-[(1-phenylpyrazol-4-yl)methyl]pyrazole
CID 61193654
3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 115696938
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561518
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
1-phenyl-4-propylpyrazole
CID 12902534
2-(1-phenylpyrazol-4-yl)ethanethiol
CID 134448199
1-benzyl-3-ethynyl-1,2,4-triazole
CID 59238417
2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-amine
CID 63998552
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
2-[(1-phenylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 16790422

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 60709700) is 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2cnn(-c3ccccc3)c2)n1.
What is the InChIKey of 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is ATDCIBVJWCLCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6/c14-6-13-15-10-18(17-13)8-11-7-16-19(9-11)12-4-2-1-3-5-12/h1-5,7,9-10H,8H2.
What are the key properties of 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 250.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenylpyrazol-4-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60709700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).