[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine

C14H13ClN4 — CID 11579932

IUPAC[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine
SMILESCn1nnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIInChI=1S/C14H13ClN4/c1-19-14-11(8-16)9(6-7-13(14)17-18-19)10-4-2-3-5-12(10)15/h2-7H,8,16H2,1H3
InChIKeyQGOVQXSWCMDZOW-UHFFFAOYSA-N
MW272.74 g/mol
LogP2.75
Rot. Bonds2

About [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine

[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine (PubChem CID 11579932) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine
PubChem CID11579932
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine
SMILESCn1nnc2ccc(-c3ccccc3Cl)c(CN)c21
InChIInChI=1S/C14H13ClN4/c1-19-14-11(8-16)9(6-7-13(14)17-18-19)10-4-2-3-5-12(10)15/h2-7H,8,16H2,1H3
InChIKeyQGOVQXSWCMDZOW-UHFFFAOYSA-N
XLogP2.75
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine?
The IUPAC name of [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine (CID 11579932) is [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine.
What is the SMILES notation for [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine?
The canonical SMILES for [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine is Cn1nnc2ccc(-c3ccccc3Cl)c(CN)c21.
What is the InChIKey of [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine?
The InChIKey is QGOVQXSWCMDZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-19-14-11(8-16)9(6-7-13(14)17-18-19)10-4-2-3-5-12(10)15/h2-7H,8,16H2,1H3.
What are the key properties of [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine?
[5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine has a molecular weight of 272.74 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-3-methylbenzotriazol-4-yl]methanamine is sourced from PubChem (CID 11579932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).