(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride

C22H27ClN4O2 — CID 155938744

IUPAC(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
SMILESCOc1ccccc1Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2)n1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-28-20-10-6-5-9-16(20)13-21-24-22(17-11-18(23)19(27)12-17)26(25-21)14-15-7-3-2-4-8-15;/h2-10,17-19,27H,11-14,23H2,1H3;1H/t17-,18-,19-;/m0./s1
InChIKeyNYSLWDFOHGUJGX-YOTVLOEGSA-N
MW414.94 g/mol
LogP2.91
Rot. Bonds6

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

(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride (PubChem CID 155938744) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
PubChem CID155938744
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
SMILESCOc1ccccc1Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2)n1.Cl
InChIInChI=1S/C22H26N4O2.ClH/c1-28-20-10-6-5-9-16(20)13-21-24-22(17-11-18(23)19(27)12-17)26(25-21)14-15-7-3-2-4-8-15;/h2-10,17-19,27H,11-14,23H2,1H3;1H/t17-,18-,19-;/m0./s1
InChIKeyNYSLWDFOHGUJGX-YOTVLOEGSA-N
XLogP2.91
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155509079
(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-[2-[(2-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155940512
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155496067
(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
(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-[5-[(2-methoxyphenyl)methyl]-2-(3-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 155972206
4-[5-[(2-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154911988
trans-(1R,2R)-2-[5-(4-aminocyclohexyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
CID 163312979
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
[2-[(2-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]methanol
CID 115070027

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride?
The IUPAC name of (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride (CID 155938744) is (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride?
The canonical SMILES for (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride is COc1ccccc1Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2)n1.Cl.
What is the InChIKey of (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride?
The InChIKey is NYSLWDFOHGUJGX-YOTVLOEGSA-N. The full InChI is InChI=1S/C22H26N4O2.ClH/c1-28-20-10-6-5-9-16(20)13-21-24-22(17-11-18(23)19(27)12-17)26(25-21)14-15-7-3-2-4-8-15;/h2-10,17-19,27H,11-14,23H2,1H3;1H/t17-,18-,19-;/m0./s1.
What are the key properties of (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride?
(1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-amino-4-[2-benzyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride is sourced from PubChem (CID 155938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).