trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol

C22H32N4O2 — CID 163312979

IUPACtrans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccccc1Cc1nc(C2CCC(N)CC2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C22H32N4O2/c1-28-20-9-5-2-6-16(20)14-21-24-22(15-10-12-17(23)13-11-15)26(25-21)18-7-3-4-8-19(18)27/h2,5-6,9,15,17-19,27H,3-4,7-8,10-14,23H2,1H3/t15?,17?,18-,19-/m1/s1
InChIKeyLOELURRIJILKMI-JDGDGYACSA-N
MW384.52 g/mol
LogP3.34
Rot. Bonds5

About trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol

trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol (PubChem CID 163312979) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
PubChem CID163312979
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Nametrans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
SMILESCOc1ccccc1Cc1nc(C2CCC(N)CC2)n([C@@H]2CCCC[C@H]2O)n1
InChIInChI=1S/C22H32N4O2/c1-28-20-9-5-2-6-16(20)14-21-24-22(15-10-12-17(23)13-11-15)26(25-21)18-7-3-4-8-19(18)27/h2,5-6,9,15,17-19,27H,3-4,7-8,10-14,23H2,1H3/t15?,17?,18-,19-/m1/s1
InChIKeyLOELURRIJILKMI-JDGDGYACSA-N
XLogP3.34
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155916317
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
CID 138381834
(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593
(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938744
(1R,2R,4S)-2-amino-4-[2-(2-fluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155938399
acetic acid;(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
4-[2-cyclohexyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]butanoic acid
CID 74235920
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
4-[5-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-amine
CID 163318432
3-[(2-methoxyphenyl)methyl]-5-[(2R)-oxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97444797
2-[5-[[cyclopentyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131914025

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol (CID 163312979) is trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol is COc1ccccc1Cc1nc(C2CCC(N)CC2)n([C@@H]2CCCC[C@H]2O)n1.
What is the InChIKey of trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol?
The InChIKey is LOELURRIJILKMI-JDGDGYACSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-28-20-9-5-2-6-16(20)14-21-24-22(15-10-12-17(23)13-11-15)26(25-21)18-7-3-4-8-19(18)27/h2,5-6,9,15,17-19,27H,3-4,7-8,10-14,23H2,1H3/t15?,17?,18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol?
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol has a molecular weight of 384.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 163312979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).