(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine

C17H28N6O — CID 166624359

IUPAC(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine
SMILESCCCO[C@@H]1C[C@@H](c2nc(C)nn2CCc2cnc[nH]2)CC[C@H]1N
InChIInChI=1S/C17H28N6O/c1-3-8-24-16-9-13(4-5-15(16)18)17-21-12(2)22-23(17)7-6-14-10-19-11-20-14/h10-11,13,15-16H,3-9,18H2,1-2H3,(H,19,20)/t13-,15+,16+/m0/s1
InChIKeyDVFRWMXMAVFOIV-NUEKZKHPSA-N
MW332.45 g/mol
LogP1.94
Rot. Bonds7

About (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine

(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine (PubChem CID 166624359) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine
PubChem CID166624359
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine
SMILESCCCO[C@@H]1C[C@@H](c2nc(C)nn2CCc2cnc[nH]2)CC[C@H]1N
InChIInChI=1S/C17H28N6O/c1-3-8-24-16-9-13(4-5-15(16)18)17-21-12(2)22-23(17)7-6-14-10-19-11-20-14/h10-11,13,15-16H,3-9,18H2,1-2H3,(H,19,20)/t13-,15+,16+/m0/s1
InChIKeyDVFRWMXMAVFOIV-NUEKZKHPSA-N
XLogP1.94
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
CID 74235345
2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-cyclopentyl-1,2,4-triazol-1-yl]ethanol
CID 155500739
5-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 74250871
2-[5-[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-3-[(3-chlorophenoxy)methyl]-1,2,4-triazol-1-yl]ethanol
CID 155493936
(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
CID 163334980
5-N-(1H-imidazol-5-ylmethyl)-1-methyl-3-propylpyrazole-4,5-diamine
CID 66019297
4-[[5-cyclopentyl-2-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-2-methyl-1,3-thiazole
CID 72937395
3-[(3,4-dimethoxyphenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazole
CID 155493685
(1R,2R,4S)-4-[2-(2,4-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine;hydrochloride
CID 155940653
ethyl 5-amino-2-ethyl-1-[2-(1H-imidazol-5-yl)ethyl]imidazole-4-carboxylate
CID 65232235
5-[5-cyclopentyl-2-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]-6-ethyl-1H-pyridin-2-one
CID 163309689
formic acid;4-[1-[2-(1H-imidazol-5-yl)ethyl]-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-1,2,4-triazol-3-yl]benzamide
CID 163334747

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine?
The IUPAC name of (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine (CID 166624359) is (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine.
What is the SMILES notation for (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine?
The canonical SMILES for (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine is CCCO[C@@H]1C[C@@H](c2nc(C)nn2CCc2cnc[nH]2)CC[C@H]1N.
What is the InChIKey of (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine?
The InChIKey is DVFRWMXMAVFOIV-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H28N6O/c1-3-8-24-16-9-13(4-5-15(16)18)17-21-12(2)22-23(17)7-6-14-10-19-11-20-14/h10-11,13,15-16H,3-9,18H2,1-2H3,(H,19,20)/t13-,15+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine?
(1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine has a molecular weight of 332.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]-2-propoxycyclohexan-1-amine is sourced from PubChem (CID 166624359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).