1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole

C16H21N3O — CID 24793535

IUPAC1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C16H21N3O/c1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
InChIKeyYJODZNBXJMNBCV-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.53
Rot. Bonds4

About 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole

1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole (PubChem CID 24793535) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole
PubChem CID24793535
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole
SMILESCOc1ccc(-c2cn(CC3CCCCC3)nn2)cc1
InChIInChI=1S/C16H21N3O/c1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3
InChIKeyYJODZNBXJMNBCV-UHFFFAOYSA-N
XLogP3.53
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole?
The IUPAC name of 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole (CID 24793535) is 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole?
The canonical SMILES for 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole is COc1ccc(-c2cn(CC3CCCCC3)nn2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole?
The InChIKey is YJODZNBXJMNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-20-15-9-7-14(8-10-15)16-12-19(18-17-16)11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole?
1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole has a molecular weight of 271.36 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-(4-methoxyphenyl)triazole is sourced from PubChem (CID 24793535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).