(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

C22H27N5O2 — CID 155916317

IUPAC(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCOc1ccccc1Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccncc2C)n1
InChIInChI=1S/C22H27N5O2/c1-14-13-24-10-9-18(14)27-22(16-7-8-19(28)17(23)11-16)25-21(26-27)12-15-5-3-4-6-20(15)29-2/h3-6,9-10,13,16-17,19,28H,7-8,11-12,23H2,1-2H3/t16-,17+,19+/m0/s1
InChIKeyLJLHQOTWMOANIX-YQVWRLOYSA-N
MW393.49 g/mol
LogP2.53
Rot. Bonds5

About (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol

(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol (PubChem CID 155916317) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
PubChem CID155916317
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
SMILESCOc1ccccc1Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccncc2C)n1
InChIInChI=1S/C22H27N5O2/c1-14-13-24-10-9-18(14)27-22(16-7-8-19(28)17(23)11-16)25-21(26-27)12-15-5-3-4-6-20(15)29-2/h3-6,9-10,13,16-17,19,28H,7-8,11-12,23H2,1-2H3/t16-,17+,19+/m0/s1
InChIKeyLJLHQOTWMOANIX-YQVWRLOYSA-N
XLogP2.53
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

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
(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
(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-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
(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
(1R,2R,4S)-2-amino-4-[2-(2-methylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155493040
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
2-[1-(3-methyl-4-pyridinyl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 146038994
acetic acid;(1R,2R,4S)-2-amino-4-[2-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155940512
2-[3-[(2-methoxyphenyl)methyl]-5-[(1R,2S,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-triazol-1-yl]pyridine
CID 155507844
1-[4-[2-tert-butyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]azepan-1-yl]-2-hydroxyethanone
CID 138381834

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The IUPAC name of (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) is (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is COc1ccccc1Cc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2ccncc2C)n1.
What is the InChIKey of (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
The InChIKey is LJLHQOTWMOANIX-YQVWRLOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-14-13-24-10-9-18(14)27-22(16-7-8-19(28)17(23)11-16)25-21(26-27)12-15-5-3-4-6-20(15)29-2/h3-6,9-10,13,16-17,19,28H,7-8,11-12,23H2,1-2H3/t16-,17+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol?
(1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol has a molecular weight of 393.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-amino-4-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol is sourced from PubChem (CID 155916317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).