2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine

C14H13ClN4O — CID 2722200

IUPAC2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c1-8-5-12-13(7-11(8)16)18-19(17-12)9-3-4-14(20-2)10(15)6-9/h3-7H,16H2,1-2H3
InChIKeyBGNDWNNNEAFUTP-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.97
Rot. Bonds2

About 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine

2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine (PubChem CID 2722200) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine
PubChem CID2722200
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl
InChIInChI=1S/C14H13ClN4O/c1-8-5-12-13(7-11(8)16)18-19(17-12)9-3-4-14(20-2)10(15)6-9/h3-7H,16H2,1-2H3
InChIKeyBGNDWNNNEAFUTP-UHFFFAOYSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine (CID 2722200) is 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine is COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
The InChIKey is BGNDWNNNEAFUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-5-12-13(7-11(8)16)18-19(17-12)9-3-4-14(20-2)10(15)6-9/h3-7H,16H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine?
2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine has a molecular weight of 288.74 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-amine is sourced from PubChem (CID 2722200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).