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

C16H21ClN4 — CID 64761847

IUPAC3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC1CCC(C)C(Nc2cccc(Cl)c2-n2cncn2)C1
InChIInChI=1S/C16H21ClN4/c1-11-6-7-12(2)15(8-11)20-14-5-3-4-13(17)16(14)21-10-18-9-19-21/h3-5,9-12,15,20H,6-8H2,1-2H3
InChIKeyHNLFUKSHPRNOCE-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.16
Rot. Bonds3

About 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline

3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 64761847) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
PubChem CID64761847
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
SMILESCC1CCC(C)C(Nc2cccc(Cl)c2-n2cncn2)C1
InChIInChI=1S/C16H21ClN4/c1-11-6-7-12(2)15(8-11)20-14-5-3-4-13(17)16(14)21-10-18-9-19-21/h3-5,9-12,15,20H,6-8H2,1-2H3
InChIKeyHNLFUKSHPRNOCE-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline (CID 64761847) is 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline is CC1CCC(C)C(Nc2cccc(Cl)c2-n2cncn2)C1.
What is the InChIKey of 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HNLFUKSHPRNOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-11-6-7-12(2)15(8-11)20-14-5-3-4-13(17)16(14)21-10-18-9-19-21/h3-5,9-12,15,20H,6-8H2,1-2H3.
What are the key properties of 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline?
3-chloro-N-(2,5-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 3-chloro-N-(2,5-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 64761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).