(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine

C19H28N4O — CID 155505263

IUPAC(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
SMILESCCCCn1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](OC)[C@H](N)C1
InChIInChI=1S/C19H28N4O/c1-3-4-12-23-19(15-10-11-17(24-2)16(20)13-15)21-18(22-23)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13,20H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeySFAVNERIIGLKMG-GVDBMIGSSA-N
MW328.46 g/mol
LogP3.36
Rot. Bonds6

About (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine

(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine (PubChem CID 155505263) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
PubChem CID155505263
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
SMILESCCCCn1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](OC)[C@H](N)C1
InChIInChI=1S/C19H28N4O/c1-3-4-12-23-19(15-10-11-17(24-2)16(20)13-15)21-18(22-23)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13,20H2,1-2H3/t15-,16+,17+/m0/s1
InChIKeySFAVNERIIGLKMG-GVDBMIGSSA-N
XLogP3.36
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine with MolForge

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Related Compounds

(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
CID 155940957
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide
CID 155499039
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride
CID 155939017
3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
CID 156604052
(1R,2R,4S)-4-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-propoxycyclohexan-1-amine;hydrochloride
CID 163334980
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 155504096
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155496067
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol
CID 155937919
(1R,2R,5S)-5-[2-(2-chlorophenyl)-5-cyclopentyl-1,2,4-triazol-3-yl]-2-methoxycyclohexan-1-amine
CID 155491396
5-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 146042987
5-fluoro-1-heptyl-3-phenyl-1,2,4-triazole
CID 175254788
1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 167910244

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine?
The IUPAC name of (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine (CID 155505263) is (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine.
What is the SMILES notation for (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine?
The canonical SMILES for (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine is CCCCn1nc(-c2ccccc2)nc1[C@H]1CC[C@@H](OC)[C@H](N)C1.
What is the InChIKey of (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine?
The InChIKey is SFAVNERIIGLKMG-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H28N4O/c1-3-4-12-23-19(15-10-11-17(24-2)16(20)13-15)21-18(22-23)14-8-6-5-7-9-14/h5-9,15-17H,3-4,10-13,20H2,1-2H3/t15-,16+,17+/m0/s1.
What are the key properties of (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine?
(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine has a molecular weight of 328.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine is sourced from PubChem (CID 155505263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).