3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline

C16H15ClN4 — CID 43726250

IUPAC3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1cccc(Cl)c1-n1cncn1)c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-12(13-6-3-2-4-7-13)20-15-9-5-8-14(17)16(15)21-11-18-10-19-21/h2-12,20H,1H3
InChIKeyMLANKJDYDSXJGI-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.09
Rot. Bonds4

About 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43726250) has the molecular formula C16H15ClN4 and a molecular weight of 298.78 g/mol. Its IUPAC name is 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43726250
Molecular FormulaC16H15ClN4
Molecular Weight298.78 g/mol
Exact Mass298.10
IUPAC Name3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC(Nc1cccc(Cl)c1-n1cncn1)c1ccccc1
InChIInChI=1S/C16H15ClN4/c1-12(13-6-3-2-4-7-13)20-15-9-5-8-14(17)16(15)21-11-18-10-19-21/h2-12,20H,1H3
InChIKeyMLANKJDYDSXJGI-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43726239
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
5-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43226937
N-[1-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166360
3-chloro-N-[1-(furan-2-yl)propyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62633988
N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43726263
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66413773
3-chloro-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methylpropane-1-sulfonamide
CID 79557062
3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 64761847
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
4-chloro-2-phenyl-5-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylamino]pyridazin-3-one
CID 78805465
2-chloro-N-(1-pyridin-4-ylethyl)aniline
CID 43194712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline (CID 43726250) is 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline is CC(Nc1cccc(Cl)c1-n1cncn1)c1ccccc1.
What is the InChIKey of 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is MLANKJDYDSXJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4/c1-12(13-6-3-2-4-7-13)20-15-9-5-8-14(17)16(15)21-11-18-10-19-21/h2-12,20H,1H3.
What are the key properties of 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 298.78 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43726250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).