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

C17H22N4 — CID 103276314

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCC1=CC(C)CC(CNc2cccc(-n3cnnc3)c2)C1
InChIInChI=1S/C17H22N4/c1-13-6-14(2)8-15(7-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-6,9,11-13,15,18H,7-8,10H2,1-2H3
InChIKeyFKNDMLFGUCLTHC-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.67
Rot. Bonds4

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 103276314) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID103276314
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCC1=CC(C)CC(CNc2cccc(-n3cnnc3)c2)C1
InChIInChI=1S/C17H22N4/c1-13-6-14(2)8-15(7-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-6,9,11-13,15,18H,7-8,10H2,1-2H3
InChIKeyFKNDMLFGUCLTHC-UHFFFAOYSA-N
XLogP3.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 103276314) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is CC1=CC(C)CC(CNc2cccc(-n3cnnc3)c2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is FKNDMLFGUCLTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-13-6-14(2)8-15(7-13)10-18-16-4-3-5-17(9-16)21-11-19-20-12-21/h3-6,9,11-13,15,18H,7-8,10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 282.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 103276314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).