1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile

C14H16N4O2 — CID 82198630

IUPAC1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cc(OC)ccc1OC
InChIInChI=1S/C14H16N4O2/c1-4-5-12-11(9-15)16-17-18(12)13-8-10(19-2)6-7-14(13)20-3/h6-8H,4-5H2,1-3H3
InChIKeyTUVHOGABSOZIKE-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.11
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile

1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile (PubChem CID 82198630) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
PubChem CID82198630
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile
SMILESCCCc1c(C#N)nnn1-c1cc(OC)ccc1OC
InChIInChI=1S/C14H16N4O2/c1-4-5-12-11(9-15)16-17-18(12)13-8-10(19-2)6-7-14(13)20-3/h6-8H,4-5H2,1-3H3
InChIKeyTUVHOGABSOZIKE-UHFFFAOYSA-N
XLogP2.11
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
[1-(2,4-dimethoxyphenyl)-5-propyltriazol-4-yl]methanol
CID 82197872
5-(chloromethyl)-1-(2,5-dimethoxyphenyl)tetrazole
CID 43134747
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
1-(2,5-dimethoxyphenyl)-N,5-dimethyltriazol-4-amine
CID 169248346
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile (CID 82198630) is 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile is CCCc1c(C#N)nnn1-c1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile?
The InChIKey is TUVHOGABSOZIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-4-5-12-11(9-15)16-17-18(12)13-8-10(19-2)6-7-14(13)20-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile?
1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile has a molecular weight of 272.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-5-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82198630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).