[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine

C16H22N4 — CID 96667777

IUPAC[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(-c2ccc(C3CCCCC3)cc2)nc1CN
InChIInChI=1S/C16H22N4/c1-20-15(11-17)18-16(19-20)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11,17H2,1H3
InChIKeyQQPSDIGOLKVJJY-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.99
Rot. Bonds3

About [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine

[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 96667777) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID96667777
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC Name[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1nc(-c2ccc(C3CCCCC3)cc2)nc1CN
InChIInChI=1S/C16H22N4/c1-20-15(11-17)18-16(19-20)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11,17H2,1H3
InChIKeyQQPSDIGOLKVJJY-UHFFFAOYSA-N
XLogP2.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine (CID 96667777) is [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine is Cn1nc(-c2ccc(C3CCCCC3)cc2)nc1CN.
What is the InChIKey of [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QQPSDIGOLKVJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-20-15(11-17)18-16(19-20)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,2-6,11,17H2,1H3.
What are the key properties of [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 270.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 96667777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).