5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline

C16H21ClN4 — CID 43680892

IUPAC5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC1CCCC(C)C1Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C16H21ClN4/c1-11-4-3-5-12(2)16(11)20-14-8-13(17)6-7-15(14)21-10-18-9-19-21/h6-12,16,20H,3-5H2,1-2H3
InChIKeyWEFMMCTYILTKGO-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.16
Rot. Bonds3

About 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline

5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43680892) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43680892
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC1CCCC(C)C1Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C16H21ClN4/c1-11-4-3-5-12(2)16(11)20-14-8-13(17)6-7-15(14)21-10-18-9-19-21/h6-12,16,20H,3-5H2,1-2H3
InChIKeyWEFMMCTYILTKGO-UHFFFAOYSA-N
XLogP4.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43711534
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105363940
2,5-dichloro-N-(2,6-dimethylcyclohexyl)aniline
CID 43097322
5-chloro-N-ethyl-2-(1,2,4-triazol-1-yl)aniline
CID 43228690
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583209
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46796952
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 125160828
5-chloro-N-[(3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43231643
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methoxy-3,5-dimethylaniline
CID 163312059
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 43063375
(3R)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]piperidine-3-carboxamide
CID 81119792
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline (CID 43680892) is 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline is CC1CCCC(C)C1Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is WEFMMCTYILTKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-11-4-3-5-12(2)16(11)20-14-8-13(17)6-7-15(14)21-10-18-9-19-21/h6-12,16,20H,3-5H2,1-2H3.
What are the key properties of 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 304.82 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43680892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).