5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile

C14H16N4O — CID 82204993

IUPAC5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1Cc1ccc(OC)cc1
InChIInChI=1S/C14H16N4O/c1-3-8-18-14(13(10-15)16-17-18)9-11-4-6-12(19-2)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyZHQNGKDDBRMSJB-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.16
Rot. Bonds5

About 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile

5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile (PubChem CID 82204993) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
PubChem CID82204993
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1Cc1ccc(OC)cc1
InChIInChI=1S/C14H16N4O/c1-3-8-18-14(13(10-15)16-17-18)9-11-4-6-12(19-2)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyZHQNGKDDBRMSJB-UHFFFAOYSA-N
XLogP2.16
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-ethoxyphenyl)methyl]-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208657
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
[5-[(4-methoxyphenyl)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205856
2-[4-(aminomethyl)-5-[(4-methoxyphenyl)methyl]triazol-1-yl]acetonitrile
CID 82206661
5-(3-phenoxypropyl)-1-propyltriazole-4-carbonitrile
CID 82205011
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
[5-[(4-methoxyphenyl)methyl]-1-(3-methylbutyl)triazol-4-yl]methanol
CID 82208301
1-[2-(4-methoxyphenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonitrile
CID 94945015
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile (CID 82204993) is 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile is CCCn1nnc(C#N)c1Cc1ccc(OC)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile?
The InChIKey is ZHQNGKDDBRMSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-8-18-14(13(10-15)16-17-18)9-11-4-6-12(19-2)7-5-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile?
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82204993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).