(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

C19H21N5OS — CID 72843936

IUPAC(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1ccccc1-n1nc(Cc2cccs2)nc1[C@@H]1CCCN1C(N)=O
InChIInChI=1S/C19H21N5OS/c1-13-6-2-3-8-15(13)24-18(16-9-4-10-23(16)19(20)25)21-17(22-24)12-14-7-5-11-26-14/h2-3,5-8,11,16H,4,9-10,12H2,1H3,(H2,20,25)/t16-/m0/s1
InChIKeyVMNRTRQSGCKXON-INIZCTEOSA-N
MW367.48 g/mol
LogP3.44
Rot. Bonds4

About (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide

(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (PubChem CID 72843936) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
PubChem CID72843936
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
SMILESCc1ccccc1-n1nc(Cc2cccs2)nc1[C@@H]1CCCN1C(N)=O
InChIInChI=1S/C19H21N5OS/c1-13-6-2-3-8-15(13)24-18(16-9-4-10-23(16)19(20)25)21-17(22-24)12-14-7-5-11-26-14/h2-3,5-8,11,16H,4,9-10,12H2,1H3,(H2,20,25)/t16-/m0/s1
InChIKeyVMNRTRQSGCKXON-INIZCTEOSA-N
XLogP3.44
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95116467
5-(1-cyclopentylpyrrolidin-2-yl)-1-(3,4-difluorophenyl)-3-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 166388304
1-[2-[2-(2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]propan-1-one
CID 50974556
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 90564177
1-[(2R)-2-(6-methylpyrazin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124997340
(3S)-3-[2-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97281709
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
2-[1-(2-fluorophenyl)-5-[(2S)-1-methylsulfonylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
CID 72853376
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 55605606
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035619
2-[2-(2-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 60505182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide (CID 72843936) is (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is Cc1ccccc1-n1nc(Cc2cccs2)nc1[C@@H]1CCCN1C(N)=O.
What is the InChIKey of (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is VMNRTRQSGCKXON-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-13-6-2-3-8-15(13)24-18(16-9-4-10-23(16)19(20)25)21-17(22-24)12-14-7-5-11-26-14/h2-3,5-8,11,16H,4,9-10,12H2,1H3,(H2,20,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide?
(2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 367.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(2-methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 72843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).