5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile

C12H8N6 — CID 170459298

IUPAC5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)
InChIKeyVSYUPFQKDFVQCM-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.53
Rot. Bonds2

About 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile

5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile (PubChem CID 170459298) has the molecular formula C12H8N6 and a molecular weight of 236.24 g/mol. Its IUPAC name is 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile
PubChem CID170459298
Molecular FormulaC12H8N6
Molecular Weight236.24 g/mol
Exact Mass236.08
IUPAC Name5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1-n1cc(-c2ccccc2)nn1
InChIInChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16)
InChIKeyVSYUPFQKDFVQCM-UHFFFAOYSA-N
XLogP1.53
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1H-pyrazole-4-carbonitrile
CID 79503209
1-fluoro-4-phenyltriazole
CID 162765474
5-nitro-2-(4-phenyltriazol-1-yl)pyridine
CID 57341266
[4-(4-phenyltriazol-1-yl)phenyl]borane
CID 143877764
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
1-naphthalen-1-yl-4-phenyltriazole
CID 78136552
1-methyl-4-phenyltriazole
CID 11309663
pentafluoro-[4-(4-phenyltriazol-1-yl)phenyl]-λ6-sulfane
CID 102367699
[4-(4-phenyltriazol-1-yl)phenyl]methanediol
CID 140682391
4-(4-bromophenyl)-1-phenyltriazole
CID 58349860

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile (CID 170459298) is 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1-n1cc(-c2ccccc2)nn1.
What is the InChIKey of 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile?
The InChIKey is VSYUPFQKDFVQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6/c13-6-10-7-14-16-12(10)18-8-11(15-17-18)9-4-2-1-3-5-9/h1-5,7-8H,(H,14,16).
What are the key properties of 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile?
5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile has a molecular weight of 236.24 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyltriazol-1-yl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 170459298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).