3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C13H14F3N5O3S — CID 77095314

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H14F3N5O3S/c1-8-19-11(21-20-8)6-18-25(23,24)10-4-2-3-9(5-10)12(22)17-7-13(14,15)16/h2-5,18H,6-7H2,1H3,(H,17,22)(H,19,20,21)
InChIKeyDZIKTTVTPFWXJO-UHFFFAOYSA-N
MW377.35 g/mol
LogP0.88
Rot. Bonds6

About 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 77095314) has the molecular formula C13H14F3N5O3S and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID77095314
Molecular FormulaC13H14F3N5O3S
Molecular Weight377.35 g/mol
Exact Mass377.08
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1nc(CNS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n[nH]1
InChIInChI=1S/C13H14F3N5O3S/c1-8-19-11(21-20-8)6-18-25(23,24)10-4-2-3-9(5-10)12(22)17-7-13(14,15)16/h2-5,18H,6-7H2,1H3,(H,17,22)(H,19,20,21)
InChIKeyDZIKTTVTPFWXJO-UHFFFAOYSA-N
XLogP0.88
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 77095314) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is Cc1nc(CNS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DZIKTTVTPFWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S/c1-8-19-11(21-20-8)6-18-25(23,24)10-4-2-3-9(5-10)12(22)17-7-13(14,15)16/h2-5,18H,6-7H2,1H3,(H,17,22)(H,19,20,21).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 377.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)methylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 77095314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).