[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine

C16H15ClN4 — CID 82203156

IUPAC[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2ccccc2)c1-c1ccccc1Cl
InChIInChI=1S/C16H15ClN4/c17-14-9-5-4-8-13(14)16-15(10-18)19-20-21(16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2
InChIKeyTZRPWDSDDZANAX-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.11
Rot. Bonds4

About [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine

[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine (PubChem CID 82203156) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
PubChem CID82203156
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine
SMILESNCc1nnn(Cc2ccccc2)c1-c1ccccc1Cl
InChIInChI=1S/C16H15ClN4/c17-14-9-5-4-8-13(14)16-15(10-18)19-20-21(16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2
InChIKeyTZRPWDSDDZANAX-UHFFFAOYSA-N
XLogP3.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine (CID 82203156) is [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine is NCc1nnn(Cc2ccccc2)c1-c1ccccc1Cl.
What is the InChIKey of [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine?
The InChIKey is TZRPWDSDDZANAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c17-14-9-5-4-8-13(14)16-15(10-18)19-20-21(16)11-12-6-2-1-3-7-12/h1-9H,10-11,18H2.
What are the key properties of [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine?
[1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine has a molecular weight of 298.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-(2-chlorophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82203156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).