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

C17H17ClN4 — CID 94943407

IUPAC[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2cccc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C17H17ClN4/c18-15-8-4-7-14(9-15)12-22-17(16(11-19)20-21-22)10-13-5-2-1-3-6-13/h1-9H,10-12,19H2
InChIKeyFVVZPHZKROYOJO-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.03
Rot. Bonds5

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

[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine (PubChem CID 94943407) has the molecular formula C17H17ClN4 and a molecular weight of 312.80 g/mol. Its IUPAC name is [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
PubChem CID94943407
Molecular FormulaC17H17ClN4
Molecular Weight312.80 g/mol
Exact Mass312.11
IUPAC Name[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2cccc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C17H17ClN4/c18-15-8-4-7-14(9-15)12-22-17(16(11-19)20-21-22)10-13-5-2-1-3-6-13/h1-9H,10-12,19H2
InChIKeyFVVZPHZKROYOJO-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,5-dibenzyltriazol-4-yl)methanamine
CID 82203152
(5-benzyl-1-ethyltriazol-4-yl)methanamine
CID 82207476
(1-benzyl-5-propyltriazol-4-yl)methanamine
CID 82203130
[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
CID 82203673
[1-[(3-chlorophenyl)methyl]-5-(furan-2-yl)triazol-4-yl]methanamine
CID 82203675
(5-benzyl-1-prop-2-enyltriazol-4-yl)methanamine
CID 82204740
[1-benzyl-5-(1H-indol-3-ylmethyl)triazol-4-yl]methanamine
CID 94943128
[1-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)triazol-4-yl]methanol
CID 82203633
[1-(3-chlorophenyl)-5-[(4-fluorophenyl)methyl]triazol-4-yl]methanamine
CID 94939947
1-[(3-chlorophenyl)methyl]-5-methyltriazol-4-amine
CID 79542116
[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine
CID 82203684
[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
CID 82203156

Frequently Asked Questions

What is the IUPAC name of [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine?
The IUPAC name of [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine (CID 94943407) is [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine?
The canonical SMILES for [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine is NCc1nnn(Cc2cccc(Cl)c2)c1Cc1ccccc1.
What is the InChIKey of [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine?
The InChIKey is FVVZPHZKROYOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4/c18-15-8-4-7-14(9-15)12-22-17(16(11-19)20-21-22)10-13-5-2-1-3-6-13/h1-9H,10-12,19H2.
What are the key properties of [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine?
[5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine has a molecular weight of 312.80 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 94943407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).