(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C17H23ClN4O — CID 131943389

IUPAC(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCCCCn1nc(Cc2cccc(Cl)c2)nc1[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C17H23ClN4O/c1-2-3-7-22-17(15-10-14(23)11-19-15)20-16(21-22)9-12-5-4-6-13(18)8-12/h4-6,8,14-15,19,23H,2-3,7,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyIQEGGKQUYPPERJ-CABCVRRESA-N
MW334.85 g/mol
LogP2.72
Rot. Bonds6

About (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 131943389) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID131943389
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCCCCn1nc(Cc2cccc(Cl)c2)nc1[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C17H23ClN4O/c1-2-3-7-22-17(15-10-14(23)11-19-15)20-16(21-22)9-12-5-4-6-13(18)8-12/h4-6,8,14-15,19,23H,2-3,7,9-11H2,1H3/t14-,15+/m1/s1
InChIKeyIQEGGKQUYPPERJ-CABCVRRESA-N
XLogP2.72
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol 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

5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114350964
(3S,5S)-5-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912207
(3R,5S)-5-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911149
4,6-dichloro-2-[(3-chlorophenyl)methyl]-5-ethylpyrimidine
CID 63611300
2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 131944909
2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
CID 131942011
N-[3-(3-chlorophenyl)-2,2-dimethylpropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119812067
(3S,5R)-5-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812778
2-[2-butyl-5-[(3-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]-4-methylmorpholine;formic acid
CID 155940455
2-[(3-chlorophenyl)methyl]-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740703
5-bromo-2-[(3-chlorophenyl)methyl]-6-propylpyrimidin-4-amine
CID 66306930
4-[3-[(3-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidine
CID 18187707

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 131943389) is (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol is CCCCn1nc(Cc2cccc(Cl)c2)nc1[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is IQEGGKQUYPPERJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-2-3-7-22-17(15-10-14(23)11-19-15)20-16(21-22)9-12-5-4-6-13(18)8-12/h4-6,8,14-15,19,23H,2-3,7,9-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 334.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 131943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).