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

C16H15ClN4 — CID 43231643

IUPAC5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1cccc(CNc2cc(Cl)ccc2-n2cncn2)c1
InChIInChI=1S/C16H15ClN4/c1-12-3-2-4-13(7-12)9-19-15-8-14(17)5-6-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyUVFNORLWRMCECK-UHFFFAOYSA-N
MW298.78 g/mol
LogP3.84
Rot. Bonds4

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

5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43231643) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43231643
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESCc1cccc(CNc2cc(Cl)ccc2-n2cncn2)c1
InChIInChI=1S/C16H15ClN4/c1-12-3-2-4-13(7-12)9-19-15-8-14(17)5-6-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3
InChIKeyUVFNORLWRMCECK-UHFFFAOYSA-N
XLogP3.84
TPSA42.74 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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
5-chloro-N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 51890254
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 66410465
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
5-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62742338
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 60941998
N-[(4-fluoro-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62120050
2-[[5-chloro-2-(1,2,4-triazol-1-yl)anilino]methyl]-2-methylbutan-1-ol
CID 81412888
N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 43231643) is 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Cc1cccc(CNc2cc(Cl)ccc2-n2cncn2)c1.
What is the InChIKey of 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is UVFNORLWRMCECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-12-3-2-4-13(7-12)9-19-15-8-14(17)5-6-16(15)21-11-18-10-20-21/h2-8,10-11,19H,9H2,1H3.
What are the key properties of 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 298.78 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43231643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).