1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile

C14H13ClN4O — CID 82203405

IUPAC1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2Cl)c1C1CCCO1
InChIInChI=1S/C14H13ClN4O/c15-11-5-2-1-4-10(11)9-19-14(12(8-16)17-18-19)13-6-3-7-20-13/h1-2,4-5,13H,3,6-7,9H2
InChIKeyPXVJXBSGYKXVGN-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.70
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile

1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile (PubChem CID 82203405) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
PubChem CID82203405
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2Cl)c1C1CCCO1
InChIInChI=1S/C14H13ClN4O/c15-11-5-2-1-4-10(11)9-19-14(12(8-16)17-18-19)13-6-3-7-20-13/h1-2,4-5,13H,3,6-7,9H2
InChIKeyPXVJXBSGYKXVGN-UHFFFAOYSA-N
XLogP2.70
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile (CID 82203405) is 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2Cl)c1C1CCCO1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
The InChIKey is PXVJXBSGYKXVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c15-11-5-2-1-4-10(11)9-19-14(12(8-16)17-18-19)13-6-3-7-20-13/h1-2,4-5,13H,3,6-7,9H2.
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile?
1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82203405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).