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

C16H22N4 — CID 64732793

IUPACN-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC1CCC(Nc2cccc(-n3cnnc3)c2)CC1C
InChIInChI=1S/C16H22N4/c1-12-6-7-15(8-13(12)2)19-14-4-3-5-16(9-14)20-10-17-18-11-20/h3-5,9-13,15,19H,6-8H2,1-2H3
InChIKeyWCPSFDWIVIRBOJ-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.50
Rot. Bonds3

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

N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 64732793) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID64732793
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESCC1CCC(Nc2cccc(-n3cnnc3)c2)CC1C
InChIInChI=1S/C16H22N4/c1-12-6-7-15(8-13(12)2)19-14-4-3-5-16(9-14)20-10-17-18-11-20/h3-5,9-13,15,19H,6-8H2,1-2H3
InChIKeyWCPSFDWIVIRBOJ-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine
CID 80559779
N-(3,4-dimethylcyclohexyl)-3-fluoroaniline
CID 64731978
N-(3,4-dimethylcyclohexyl)-3-propan-2-ylaniline
CID 64731999
N-[3-[(3,4-dimethylcyclohexyl)amino]phenyl]methanesulfonamide
CID 64732200
N-[3-(1,2,4-triazol-4-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43692043
3-[(3,4-dimethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 64734342
N-(dicyclopropylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692010
3-imidazol-1-yl-N-(4-propan-2-ylcyclohexyl)aniline
CID 63428404
N-(cyclopropylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692027
1-N-(3,4-dimethylcyclohexyl)-4-methylbenzene-1,3-diamine
CID 64738718
N-(4-ethylcyclohexyl)-3-imidazol-1-ylaniline
CID 43678323
4-(3-imidazol-1-ylanilino)cyclohexan-1-ol
CID 106593713

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline (CID 64732793) is N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline is CC1CCC(Nc2cccc(-n3cnnc3)c2)CC1C.
What is the InChIKey of N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is WCPSFDWIVIRBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-12-6-7-15(8-13(12)2)19-14-4-3-5-16(9-14)20-10-17-18-11-20/h3-5,9-13,15,19H,6-8H2,1-2H3.
What are the key properties of N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline?
N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 270.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylcyclohexyl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 64732793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).