5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

C17H17ClN4O2 — CID 155516091

IUPAC5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCOc1ccc(CNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C17H17ClN4O2/c1-23-16-6-3-12(7-17(16)24-2)9-20-14-8-13(18)4-5-15(14)22-11-19-10-21-22/h3-8,10-11,20H,9H2,1-2H3
InChIKeyQQMXZFDAWDECOG-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.55
Rot. Bonds6

About 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline

5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 155516091) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID155516091
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCOc1ccc(CNc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C17H17ClN4O2/c1-23-16-6-3-12(7-17(16)24-2)9-20-14-8-13(18)4-5-15(14)22-11-19-10-21-22/h3-8,10-11,20H,9H2,1-2H3
InChIKeyQQMXZFDAWDECOG-UHFFFAOYSA-N
XLogP3.55
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 155516091) is 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is COc1ccc(CNc2cc(Cl)ccc2-n2cncn2)cc1OC.
What is the InChIKey of 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is QQMXZFDAWDECOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-23-16-6-3-12(7-17(16)24-2)9-20-14-8-13(18)4-5-15(14)22-11-19-10-21-22/h3-8,10-11,20H,9H2,1-2H3.
What are the key properties of 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 344.80 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3,4-dimethoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 155516091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).