1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile

C16H13N7O — CID 126900478

IUPAC1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C16H13N7O/c17-6-12-7-18-22(9-12)14-10-21(11-14)16(24)15-8-19-23(20-15)13-4-2-1-3-5-13/h1-5,7-9,14H,10-11H2
InChIKeyHKNMVYTVFFVURD-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.03
Rot. Bonds3

About 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile

1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile (PubChem CID 126900478) has the molecular formula C16H13N7O and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
PubChem CID126900478
Molecular FormulaC16H13N7O
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1
InChIInChI=1S/C16H13N7O/c17-6-12-7-18-22(9-12)14-10-21(11-14)16(24)15-8-19-23(20-15)13-4-2-1-3-5-13/h1-5,7-9,14H,10-11H2
InChIKeyHKNMVYTVFFVURD-UHFFFAOYSA-N
XLogP1.03
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
1-[1-(1H-indole-2-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900479
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 120660181
1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]piperidine-4-carboxamide
CID 121153964
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
1-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile
CID 126900489
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 120745397
1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
CID 28774472
[(3S)-3-imidazol-1-ylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 95323916
3-[1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159881

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile (CID 126900478) is 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile is N#Cc1cnn(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)c1.
What is the InChIKey of 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
The InChIKey is HKNMVYTVFFVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O/c17-6-12-7-18-22(9-12)14-10-21(11-14)16(24)15-8-19-23(20-15)13-4-2-1-3-5-13/h1-5,7-9,14H,10-11H2.
What are the key properties of 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile?
1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile has a molecular weight of 319.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenyltriazole-4-carbonyl)azetidin-3-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 126900478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).