(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C15H17ClN4OS — CID 138049476

IUPAC(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)c1
InChIInChI=1S/C15H17ClN4OS/c1-9-17-14(19-18-9)13-4-3-7-20(13)15(21)11-8-10(22-2)5-6-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3,(H,17,18,19)/t13-/m1/s1
InChIKeyAOGGUBWPCIHMTE-CYBMUJFWSA-N
MW336.85 g/mol
LogP3.47
Rot. Bonds3

About (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 138049476) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID138049476
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCSc1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)c1
InChIInChI=1S/C15H17ClN4OS/c1-9-17-14(19-18-9)13-4-3-7-20(13)15(21)11-8-10(22-2)5-6-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3,(H,17,18,19)/t13-/m1/s1
InChIKeyAOGGUBWPCIHMTE-CYBMUJFWSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-5-methylsulfanylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 112766798
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CID 128969682
(2,8-dimethylquinolin-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 119064930
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CID 77091112
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 118785190
2-[1-(2-chloro-5-methylsulfanylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371464
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
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(5-methyl-1H-indol-2-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 126446207
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969759
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 138049476) is (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is CSc1ccc(Cl)c(C(=O)N2CCC[C@@H]2c2n[nH]c(C)n2)c1.
What is the InChIKey of (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AOGGUBWPCIHMTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c1-9-17-14(19-18-9)13-4-3-7-20(13)15(21)11-8-10(22-2)5-6-12(11)16/h5-6,8,13H,3-4,7H2,1-2H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 336.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 138049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).