(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol

C22H26N4O3 — CID 155496067

IUPAC(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOc1ccc(Cn2nc(-c3ccccc3)nc2[C@H]2C[C@H](N)[C@@H](O)C2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-19-9-8-14(10-20(19)29-2)13-26-22(16-11-17(23)18(27)12-16)24-21(25-26)15-6-4-3-5-7-15/h3-10,16-18,27H,11-13,23H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyXHXJYSWRFZHIRG-BZSNNMDCSA-N
MW394.48 g/mol
LogP2.58
Rot. Bonds6

About (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol

(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol (PubChem CID 155496067) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
PubChem CID155496067
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
SMILESCOc1ccc(Cn2nc(-c3ccccc3)nc2[C@H]2C[C@H](N)[C@@H](O)C2)cc1OC
InChIInChI=1S/C22H26N4O3/c1-28-19-9-8-14(10-20(19)29-2)13-26-22(16-11-17(23)18(27)12-16)24-21(25-26)15-6-4-3-5-7-15/h3-10,16-18,27H,11-13,23H2,1-2H3/t16-,17-,18-/m0/s1
InChIKeyXHXJYSWRFZHIRG-BZSNNMDCSA-N
XLogP2.58
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
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
(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
(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
1-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-1,2,4-triazole
CID 90129415
(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
CID 155505263
1-[(3,4-dimethoxyphenyl)methyl]-2,4,5-triphenylimidazole
CID 134953177
(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
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide
CID 155499039
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 155504096
1-[(3,4-dimethoxyphenyl)methyl]tetrazol-5-amine
CID 79506309

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol (CID 155496067) is (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol is COc1ccc(Cn2nc(-c3ccccc3)nc2[C@H]2C[C@H](N)[C@@H](O)C2)cc1OC.
What is the InChIKey of (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
The InChIKey is XHXJYSWRFZHIRG-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-19-9-8-14(10-20(19)29-2)13-26-22(16-11-17(23)18(27)12-16)24-21(25-26)15-6-4-3-5-7-15/h3-10,16-18,27H,11-13,23H2,1-2H3/t16-,17-,18-/m0/s1.
What are the key properties of (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol?
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol has a molecular weight of 394.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol is sourced from PubChem (CID 155496067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).