1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile

C13H14N4O — CID 82211491

IUPAC1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCO)cc1
InChIInChI=1S/C13H14N4O/c1-10-3-5-11(6-4-10)13-12(9-14)15-16-17(13)7-2-8-18/h3-6,18H,2,7-8H2,1H3
InChIKeyIHAOFRCPRIOGGK-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.51
Rot. Bonds4

About 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile

1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile (PubChem CID 82211491) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
PubChem CID82211491
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile
SMILESCc1ccc(-c2c(C#N)nnn2CCCO)cc1
InChIInChI=1S/C13H14N4O/c1-10-3-5-11(6-4-10)13-12(9-14)15-16-17(13)7-2-8-18/h3-6,18H,2,7-8H2,1H3
InChIKeyIHAOFRCPRIOGGK-UHFFFAOYSA-N
XLogP1.51
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbonitrile
CID 82208924
5-(4-methylphenyl)-1-(3-phenoxypropyl)triazole-4-carbonitrile
CID 94945090
5-(3-bromophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 94946316
5-(3-fluorophenyl)-1-(3-hydroxypropyl)triazole-4-carbonitrile
CID 82211495
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
1-[2-(4-methylphenoxy)ethyl]-5-pyridin-4-yltriazole-4-carbonitrile
CID 82209185
5-(4-nitrophenyl)-1-(3-trimethylsilyloxypropyl)triazole-4-carbonitrile
CID 174050352
5-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943181
[5-(4-methylphenyl)-1-pentyltriazol-4-yl]methanol
CID 82205678

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The IUPAC name of 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile (CID 82211491) is 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile is Cc1ccc(-c2c(C#N)nnn2CCCO)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile?
The InChIKey is IHAOFRCPRIOGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-10-3-5-11(6-4-10)13-12(9-14)15-16-17(13)7-2-8-18/h3-6,18H,2,7-8H2,1H3.
What are the key properties of 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile?
1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-5-(4-methylphenyl)triazole-4-carbonitrile is sourced from PubChem (CID 82211491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).