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

C17H23N5OS — CID 97252865

IUPAC(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCC[C@@H]2c2nncn2C)cc1C
InChIInChI=1S/C17H23N5OS/c1-12-9-13(6-7-15(12)24-3)10-18-17(23)22-8-4-5-14(22)16-20-19-11-21(16)2/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,23)/t14-/m1/s1
InChIKeyILYJNBMMKRYXBX-CQSZACIVSA-N
MW345.47 g/mol
LogP2.89
Rot. Bonds4

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

(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (PubChem CID 97252865) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
PubChem CID97252865
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CCC[C@@H]2c2nncn2C)cc1C
InChIInChI=1S/C17H23N5OS/c1-12-9-13(6-7-15(12)24-3)10-18-17(23)22-8-4-5-14(22)16-20-19-11-21(16)2/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,23)/t14-/m1/s1
InChIKeyILYJNBMMKRYXBX-CQSZACIVSA-N
XLogP2.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052104
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 97252849
(2S)-N-[(2S)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735946
(2R)-N-[(2R)-2-methoxy-3-methylbutyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124735945
2-(4-chlorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]pyrrolidine-1-carboxamide
CID 112834890
N-[(4-methoxyphenyl)methyl]-2-(4-propyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 87052145
N-[2-(2,3-difluorophenyl)ethyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 146085568
N,N-dimethyl-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 136519378
(2R)-N-(3-cyclopropyl-4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124886177
(2R)-N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 124615214
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
N-[2-(cyclopropylmethoxy)-5-fluorophenyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
CID 126788566

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide (CID 97252865) is (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is CSc1ccc(CNC(=O)N2CCC[C@@H]2c2nncn2C)cc1C.
What is the InChIKey of (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is ILYJNBMMKRYXBX-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-9-13(6-7-15(12)24-3)10-18-17(23)22-8-4-5-14(22)16-20-19-11-21(16)2/h6-7,9,11,14H,4-5,8,10H2,1-3H3,(H,18,23)/t14-/m1/s1.
What are the key properties of (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide?
(2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-methyl-4-methylsulfanylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97252865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).