4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C12H10F3N5O2S — CID 71975008

IUPAC4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1ncnc1CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5O2S/c1-20-11(17-7-18-20)6-19-23(21,22)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7,19H,6H2,1H3
InChIKeyPDTMEEWAZQOKQR-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.18
Rot. Bonds4

About 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71975008) has the molecular formula C12H10F3N5O2S and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71975008
Molecular FormulaC12H10F3N5O2S
Molecular Weight345.31 g/mol
Exact Mass345.05
IUPAC Name4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCn1ncnc1CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5O2S/c1-20-11(17-7-18-20)6-19-23(21,22)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7,19H,6H2,1H3
InChIKeyPDTMEEWAZQOKQR-UHFFFAOYSA-N
XLogP1.18
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71975008) is 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is Cn1ncnc1CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PDTMEEWAZQOKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2S/c1-20-11(17-7-18-20)6-19-23(21,22)9-3-2-8(5-16)10(4-9)12(13,14)15/h2-4,7,19H,6H2,1H3.
What are the key properties of 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 345.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71975008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).