[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine

C16H21ClN4 — CID 82203673

IUPAC[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
SMILESNCc1nnn(Cc2cccc(Cl)c2)c1C1CCCCC1
InChIInChI=1S/C16H21ClN4/c17-14-8-4-5-12(9-14)11-21-16(15(10-18)19-20-21)13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11,18H2
InChIKeyQHVLUJRTKUUMLW-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.49
Rot. Bonds4

About [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine

[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine (PubChem CID 82203673) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
PubChem CID82203673
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
SMILESNCc1nnn(Cc2cccc(Cl)c2)c1C1CCCCC1
InChIInChI=1S/C16H21ClN4/c17-14-8-4-5-12(9-14)11-21-16(15(10-18)19-20-21)13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11,18H2
InChIKeyQHVLUJRTKUUMLW-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-cyclohexyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 82211827
[1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazol-4-yl]methanamine
CID 82203359
[5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943290
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 94943407
[5-cyclopropyl-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203271
[1-[(3-chlorophenyl)methyl]-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82203675
[1-[(4-chlorophenyl)methyl]-5-cyclobutyltriazol-4-yl]methanol
CID 82203350
1-benzyl-5-cyclohexyltriazole-4-carbonitrile
CID 82203030
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203640
[5-cyclopropyl-1-[(3-fluorophenyl)methyl]triazol-4-yl]methanol
CID 82211758
1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203684

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine?
The IUPAC name of [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine (CID 82203673) is [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine is NCc1nnn(Cc2cccc(Cl)c2)c1C1CCCCC1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine?
The InChIKey is QHVLUJRTKUUMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c17-14-8-4-5-12(9-14)11-21-16(15(10-18)19-20-21)13-6-2-1-3-7-13/h4-5,8-9,13H,1-3,6-7,10-11,18H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine?
[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine has a molecular weight of 304.82 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine is sourced from PubChem (CID 82203673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).