[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

C14H17F3N6OS — CID 46957369

IUPAC[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCSc1nnc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)n1C
InChIInChI=1S/C14H17F3N6OS/c1-21-11(18-19-13(21)25-3)8-5-4-6-23(8)12(24)9-7-10(14(15,16)17)20-22(9)2/h7-8H,4-6H2,1-3H3
InChIKeyBQOIAAUQFHOBJX-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.27
Rot. Bonds3

About [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone

[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (PubChem CID 46957369) has the molecular formula C14H17F3N6OS and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
PubChem CID46957369
Molecular FormulaC14H17F3N6OS
Molecular Weight374.39 g/mol
Exact Mass374.11
IUPAC Name[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
SMILESCSc1nnc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)n1C
InChIInChI=1S/C14H17F3N6OS/c1-21-11(18-19-13(21)25-3)8-5-4-6-23(8)12(24)9-7-10(14(15,16)17)20-22(9)2/h7-8H,4-6H2,1-3H3
InChIKeyBQOIAAUQFHOBJX-UHFFFAOYSA-N
XLogP2.27
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The IUPAC name of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone (CID 46957369) is [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The canonical SMILES for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is CSc1nnc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)n1C.
What is the InChIKey of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
The InChIKey is BQOIAAUQFHOBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6OS/c1-21-11(18-19-13(21)25-3)8-5-4-6-23(8)12(24)9-7-10(14(15,16)17)20-22(9)2/h7-8H,4-6H2,1-3H3.
What are the key properties of [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone?
[2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone has a molecular weight of 374.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 46957369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).