1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile

C11H9ClN4O — CID 82200799

IUPAC1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCOCc1c(C#N)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c1-17-7-11-10(6-13)14-15-16(11)9-4-2-8(12)3-5-9/h2-5H,7H2,1H3
InChIKeyXHPVXPZZIYSDOT-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.94
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile

1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile (PubChem CID 82200799) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
PubChem CID82200799
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
SMILESCOCc1c(C#N)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O/c1-17-7-11-10(6-13)14-15-16(11)9-4-2-8(12)3-5-9/h2-5H,7H2,1H3
InChIKeyXHPVXPZZIYSDOT-UHFFFAOYSA-N
XLogP1.94
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile (CID 82200799) is 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile is COCc1c(C#N)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
The InChIKey is XHPVXPZZIYSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c1-17-7-11-10(6-13)14-15-16(11)9-4-2-8(12)3-5-9/h2-5H,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile?
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile has a molecular weight of 248.67 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82200799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).