1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole

C22H27N3O — CID 102087796

IUPAC1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
SMILESCCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N3O/c1-3-4-5-6-10-17-25-22(19-13-15-20(26-2)16-14-19)21(23-24-25)18-11-8-7-9-12-18/h7-9,11-16H,3-6,10,17H2,1-2H3
InChIKeyWTPPZCAFJAAZKS-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.59
Rot. Bonds9

About 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole

1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole (PubChem CID 102087796) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole.

Molecular Properties

Compound Name1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
PubChem CID102087796
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole
SMILESCCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N3O/c1-3-4-5-6-10-17-25-22(19-13-15-20(26-2)16-14-19)21(23-24-25)18-11-8-7-9-12-18/h7-9,11-16H,3-6,10,17H2,1-2H3
InChIKeyWTPPZCAFJAAZKS-UHFFFAOYSA-N
XLogP5.59
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349
1-hexyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205928
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232
8-(4,5-diphenyltriazol-1-yl)octanoic acid
CID 22916407
(1-octyl-5-phenyltriazol-4-yl)methanamine
CID 126566340
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
3-nonylbenzo[f]benzotriazole-4,9-dione
CID 102140623
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-benzyl-5-chloro-4-(4-methoxyphenyl)triazole
CID 72701213
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
N-(4,5-diphenyltriazol-1-yl)-2-(4-methoxyphenyl)acetamide
CID 12568896

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole?
The IUPAC name of 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole (CID 102087796) is 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole.
What is the SMILES notation for 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole?
The canonical SMILES for 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole is CCCCCCCn1nnc(-c2ccccc2)c1-c1ccc(OC)cc1.
What is the InChIKey of 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole?
The InChIKey is WTPPZCAFJAAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-3-4-5-6-10-17-25-22(19-13-15-20(26-2)16-14-19)21(23-24-25)18-11-8-7-9-12-18/h7-9,11-16H,3-6,10,17H2,1-2H3.
What are the key properties of 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole?
1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole has a molecular weight of 349.48 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(4-methoxyphenyl)-4-phenyltriazole is sourced from PubChem (CID 102087796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).