5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

C15H15ClN4O3S — CID 166275564

IUPAC5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCSc1ccc(C(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN4O3S/c1-24-8-4-5-9(10(16)7-8)14(21)20-6-2-3-11(20)12-13(15(22)23)18-19-17-12/h4-5,7,11H,2-3,6H2,1H3,(H,22,23)(H,17,18,19)
InChIKeyQWNOMWNKEMFDGD-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.86
Rot. Bonds4

About 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (PubChem CID 166275564) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
PubChem CID166275564
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCSc1ccc(C(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN4O3S/c1-24-8-4-5-9(10(16)7-8)14(21)20-6-2-3-11(20)12-13(15(22)23)18-19-17-12/h4-5,7,11H,2-3,6H2,1H3,(H,22,23)(H,17,18,19)
InChIKeyQWNOMWNKEMFDGD-UHFFFAOYSA-N
XLogP2.86
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
5-[1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275553
(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
5-[1-(3-propan-2-ylcyclobutanecarbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275565
5-[1-(2-naphthalen-2-ylpropanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 166275562
[2-(2-chloroethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 63393444
ethyl 5-[1-(3-methoxy-1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylate
CID 166301101
(2-chloro-4,5-difluorophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94803151
(2-chloro-4-fluorophenyl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 90564219
(2S)-1-(2-chloro-5-methylsulfanylbenzoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 94061701

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (CID 166275564) is 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is CSc1ccc(C(=O)N2CCCC2c2n[nH]nc2C(=O)O)c(Cl)c1.
What is the InChIKey of 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is QWNOMWNKEMFDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-24-8-4-5-9(10(16)7-8)14(21)20-6-2-3-11(20)12-13(15(22)23)18-19-17-12/h4-5,7,11H,2-3,6H2,1H3,(H,22,23)(H,17,18,19).
What are the key properties of 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 366.83 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-methylsulfanylbenzoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 166275564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).