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

C13H11ClN4O — CID 82200758

IUPAC1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1C1CCCO1
InChIInChI=1S/C13H11ClN4O/c14-9-3-5-10(6-4-9)18-13(11(8-15)16-17-18)12-2-1-7-19-12/h3-6,12H,1-2,7H2
InChIKeyFUTNAQZZKVKZDB-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.64
Rot. Bonds2

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

1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (PubChem CID 82200758) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
PubChem CID82200758
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1C1CCCO1
InChIInChI=1S/C13H11ClN4O/c14-9-3-5-10(6-4-9)18-13(11(8-15)16-17-18)12-2-1-7-19-12/h3-6,12H,1-2,7H2
InChIKeyFUTNAQZZKVKZDB-UHFFFAOYSA-N
XLogP2.64
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82195385
1-[4-(dimethylamino)phenyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82199653
1-ethyl-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82207234
1-[(2-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82203405
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
1-(3-methylbutyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82208236
[1-(5-chloro-2-methylphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82196348
4-[4-(aminomethyl)-5-(oxolan-2-yl)triazol-1-yl]-N,N-dimethylaniline
CID 82199693
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
1-(4-chlorophenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200799

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile (CID 82200758) is 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(Cl)cc2)c1C1CCCO1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
The InChIKey is FUTNAQZZKVKZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-9-3-5-10(6-4-9)18-13(11(8-15)16-17-18)12-2-1-7-19-12/h3-6,12H,1-2,7H2.
What are the key properties of 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile?
1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile is sourced from PubChem (CID 82200758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).