(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine

C15H28N4 — CID 95205618

IUPAC(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine
SMILESCc1nc(C)n(CCCN[C@H]2CCCC(C)(C)C2)n1
InChIInChI=1S/C15H28N4/c1-12-17-13(2)19(18-12)10-6-9-16-14-7-5-8-15(3,4)11-14/h14,16H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyPHBVTRAUEKTSOR-AWEZNQCLSA-N
MW264.42 g/mol
LogP2.84
Rot. Bonds5

About (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine

(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine (PubChem CID 95205618) has the molecular formula C15H28N4 and a molecular weight of 264.42 g/mol. Its IUPAC name is (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine
PubChem CID95205618
Molecular FormulaC15H28N4
Molecular Weight264.42 g/mol
Exact Mass264.23
IUPAC Name(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine
SMILESCc1nc(C)n(CCCN[C@H]2CCCC(C)(C)C2)n1
InChIInChI=1S/C15H28N4/c1-12-17-13(2)19(18-12)10-6-9-16-14-7-5-8-15(3,4)11-14/h14,16H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyPHBVTRAUEKTSOR-AWEZNQCLSA-N
XLogP2.84
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine with MolForge

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Related Compounds

N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-azaspiro[5.5]undecan-9-amine
CID 56718643
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylcyclohexyl)ethanamine
CID 75444884
3-{[(3,3,5,5-tetramethylcyclohexyl)amino]methyl}-1H-1,2,4-triazol-5-amine
CID 122567628
3-Cyclohexyl-1-methyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
CID 63709998
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 80680745
N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 105159483
N-ethyl-2-(2-methyl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanamine
CID 105159589
2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[3-(trifluoromethyl)cyclohexyl]ethanamine
CID 105161867
2-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 105161939
3-Fluoro-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112567411
3-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclohexan-1-amine
CID 112567525
3-Fluoro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
CID 112567589

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine?
The IUPAC name of (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine (CID 95205618) is (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine?
The canonical SMILES for (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine is Cc1nc(C)n(CCCN[C@H]2CCCC(C)(C)C2)n1.
What is the InChIKey of (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine?
The InChIKey is PHBVTRAUEKTSOR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H28N4/c1-12-17-13(2)19(18-12)10-6-9-16-14-7-5-8-15(3,4)11-14/h14,16H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine?
(1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine has a molecular weight of 264.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 95205618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).