(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide

C17H23N5OS — CID 96566335

IUPAC(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CC[C@@H](CSc2ccccc2)C1)c1nncn1C
InChIInChI=1S/C17H23N5OS/c1-13(16-20-18-12-21(16)2)19-17(23)22-9-8-14(10-22)11-24-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
InChIKeyJTXPPZLXFMELTG-ZIAGYGMSSA-N
MW345.47 g/mol
LogP2.70
Rot. Bonds5

About (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide

(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide (PubChem CID 96566335) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
PubChem CID96566335
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CC[C@@H](CSc2ccccc2)C1)c1nncn1C
InChIInChI=1S/C17H23N5OS/c1-13(16-20-18-12-21(16)2)19-17(23)22-9-8-14(10-22)11-24-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1
InChIKeyJTXPPZLXFMELTG-ZIAGYGMSSA-N
XLogP2.70
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide 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 (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide (CID 96566335) is (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide is C[C@@H](NC(=O)N1CC[C@@H](CSc2ccccc2)C1)c1nncn1C.
What is the InChIKey of (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is JTXPPZLXFMELTG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13(16-20-18-12-21(16)2)19-17(23)22-9-8-14(10-22)11-24-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,23)/t13-,14-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide?
(3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 96566335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).