[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C13H12F3N5O3S — CID 91814503

IUPAC[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CN(C(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H12F3N5O3S/c1-20-7-18-19-12(20)25(23,24)9-5-21(6-9)11(22)8-2-3-10(17-4-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3
InChIKeyWOLHUPCTNJJWGW-UHFFFAOYSA-N
MW375.33 g/mol
LogP0.53
Rot. Bonds3

About [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 91814503) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID91814503
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCn1cnnc1S(=O)(=O)C1CN(C(=O)c2ccc(C(F)(F)F)nc2)C1
InChIInChI=1S/C13H12F3N5O3S/c1-20-7-18-19-12(20)25(23,24)9-5-21(6-9)11(22)8-2-3-10(17-4-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3
InChIKeyWOLHUPCTNJJWGW-UHFFFAOYSA-N
XLogP0.53
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 91814503) is [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cn1cnnc1S(=O)(=O)C1CN(C(=O)c2ccc(C(F)(F)F)nc2)C1.
What is the InChIKey of [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WOLHUPCTNJJWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-20-7-18-19-12(20)25(23,24)9-5-21(6-9)11(22)8-2-3-10(17-4-8)13(14,15)16/h2-4,7,9H,5-6H2,1H3.
What are the key properties of [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 375.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91814503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).