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

C17H24N4O3 — CID 155509079

IUPAC(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOc1ccccc1Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(CCO)n1
InChIInChI=1S/C17H24N4O3/c1-24-15-5-3-2-4-11(15)10-16-19-17(21(20-16)6-7-22)12-8-13(18)14(23)9-12/h2-5,12-14,22-23H,6-10,18H2,1H3/t12-,13+,14+/m0/s1
InChIKeyIKBCKXSFGYPLIT-BFHYXJOUSA-N
MW332.40 g/mol
LogP0.44
Rot. Bonds6

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

(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol (PubChem CID 155509079) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
PubChem CID155509079
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOc1ccccc1Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(CCO)n1
InChIInChI=1S/C17H24N4O3/c1-24-15-5-3-2-4-11(15)10-16-19-17(21(20-16)6-7-22)12-8-13(18)14(23)9-12/h2-5,12-14,22-23H,6-10,18H2,1H3/t12-,13+,14+/m0/s1
InChIKeyIKBCKXSFGYPLIT-BFHYXJOUSA-N
XLogP0.44
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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-[5-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155498936
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-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
2-[5-[[cyclopentyl(methyl)amino]methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131914025
(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
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
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol (CID 155509079) is (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol is COc1ccccc1Cc1nc([C@H]2C[C@@H](N)[C@H](O)C2)n(CCO)n1.
What is the InChIKey of (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The InChIKey is IKBCKXSFGYPLIT-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-24-15-5-3-2-4-11(15)10-16-19-17(21(20-16)6-7-22)12-8-13(18)14(23)9-12/h2-5,12-14,22-23H,6-10,18H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol?
(1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol has a molecular weight of 332.40 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-amino-4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 155509079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).