N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C25H23N5O2S — CID 52815815

IUPACN-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1c(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cccc1C(=O)N1CCCC1
InChIInChI=1S/C25H23N5O2S/c1-17-19(25(32)29-14-5-6-15-29)11-7-12-20(17)26-24(31)22-27-23(21-13-8-16-33-21)30(28-22)18-9-3-2-4-10-18/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,31)
InChIKeyGFXLPVXFBNYDKC-UHFFFAOYSA-N
MW457.56 g/mol
LogP4.79
Rot. Bonds5

About N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 52815815) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID52815815
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC NameN-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1c(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cccc1C(=O)N1CCCC1
InChIInChI=1S/C25H23N5O2S/c1-17-19(25(32)29-14-5-6-15-29)11-7-12-20(17)26-24(31)22-27-23(21-13-8-16-33-21)30(28-22)18-9-3-2-4-10-18/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,31)
InChIKeyGFXLPVXFBNYDKC-UHFFFAOYSA-N
XLogP4.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
N-(4-methylsulfonylphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55504619
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55766192
N-(3-chloro-2-methylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 50745463
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
2-benzyl-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 60610214
N-(2,5-dimethoxyphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42090253
N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-8-yl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166234699
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 52815815) is N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is Cc1c(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)cccc1C(=O)N1CCCC1.
What is the InChIKey of N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is GFXLPVXFBNYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-17-19(25(32)29-14-5-6-15-29)11-7-12-20(17)26-24(31)22-27-23(21-13-8-16-33-21)30(28-22)18-9-3-2-4-10-18/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,26,31).
What are the key properties of N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 52815815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).