5-pentan-3-yl-1-phenyltriazole-4-carbonitrile

C14H16N4 — CID 82200130

IUPAC5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccccc1
InChIInChI=1S/C14H16N4/c1-3-11(4-2)14-13(10-15)16-17-18(14)12-8-6-5-7-9-12/h5-9,11H,3-4H2,1-2H3
InChIKeyVRCBGIGJHAIZQM-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.04
Rot. Bonds4

About 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile

5-pentan-3-yl-1-phenyltriazole-4-carbonitrile (PubChem CID 82200130) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
PubChem CID82200130
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name5-pentan-3-yl-1-phenyltriazole-4-carbonitrile
SMILESCCC(CC)c1c(C#N)nnn1-c1ccccc1
InChIInChI=1S/C14H16N4/c1-3-11(4-2)14-13(10-15)16-17-18(14)12-8-6-5-7-9-12/h5-9,11H,3-4H2,1-2H3
InChIKeyVRCBGIGJHAIZQM-UHFFFAOYSA-N
XLogP3.04
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82196745
4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
CID 82199961
1-(4-chloro-2-methylphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82195204
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82221567
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
1-[(3-chlorophenyl)methyl]-5-pentan-3-yltriazole-4-carbonitrile
CID 82203628
5-propan-2-yl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199585
5-benzyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197643
5-[(4-fluorophenyl)methyl]-1-phenyltriazole-4-carbonitrile
CID 82200187
5-phenyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197634
5-azido-1-phenyltriazole-4-carbonitrile
CID 13484755

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile?
The IUPAC name of 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile (CID 82200130) is 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile?
The canonical SMILES for 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile is CCC(CC)c1c(C#N)nnn1-c1ccccc1.
What is the InChIKey of 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile?
The InChIKey is VRCBGIGJHAIZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-3-11(4-2)14-13(10-15)16-17-18(14)12-8-6-5-7-9-12/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile?
5-pentan-3-yl-1-phenyltriazole-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-1-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 82200130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).