2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole

C17H18ClN5O — CID 95292925

IUPAC2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CN3CCC[C@H]3Cn3cncn3)co2)c1
InChIInChI=1S/C17H18ClN5O/c18-14-4-1-3-13(7-14)17-21-15(10-24-17)8-22-6-2-5-16(22)9-23-12-19-11-20-23/h1,3-4,7,10-12,16H,2,5-6,8-9H2/t16-/m0/s1
InChIKeyMLLYKNWLZOVIME-INIZCTEOSA-N
MW343.82 g/mol
LogP3.25
Rot. Bonds5

About 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole

2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole (PubChem CID 95292925) has the molecular formula C17H18ClN5O and a molecular weight of 343.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
PubChem CID95292925
Molecular FormulaC17H18ClN5O
Molecular Weight343.82 g/mol
Exact Mass343.12
IUPAC Name2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
SMILESClc1cccc(-c2nc(CN3CCC[C@H]3Cn3cncn3)co2)c1
InChIInChI=1S/C17H18ClN5O/c18-14-4-1-3-13(7-14)17-21-15(10-24-17)8-22-6-2-5-16(22)9-23-12-19-11-20-23/h1,3-4,7,10-12,16H,2,5-6,8-9H2/t16-/m0/s1
InChIKeyMLLYKNWLZOVIME-INIZCTEOSA-N
XLogP3.25
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole (CID 95292925) is 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole is Clc1cccc(-c2nc(CN3CCC[C@H]3Cn3cncn3)co2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is MLLYKNWLZOVIME-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18ClN5O/c18-14-4-1-3-13(7-14)17-21-15(10-24-17)8-22-6-2-5-16(22)9-23-12-19-11-20-23/h1,3-4,7,10-12,16H,2,5-6,8-9H2/t16-/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole?
2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 343.82 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 95292925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).