N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide

C12H11F3N4OS — CID 122141336

IUPACN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(SC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C12H11F3N4OS/c1-7-16-11(19(2)18-7)17-10(20)8-3-5-9(6-4-8)21-12(13,14)15/h3-6H,1-2H3,(H,16,17,18,20)
InChIKeyLQRPNVANUKNQKV-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.99
Rot. Bonds3

About N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide

N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 122141336) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide
PubChem CID122141336
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC NameN-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(SC(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C12H11F3N4OS/c1-7-16-11(19(2)18-7)17-10(20)8-3-5-9(6-4-8)21-12(13,14)15/h3-6H,1-2H3,(H,16,17,18,20)
InChIKeyLQRPNVANUKNQKV-UHFFFAOYSA-N
XLogP2.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide (CID 122141336) is N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide is Cc1nc(NC(=O)c2ccc(SC(F)(F)F)cc2)n(C)n1.
What is the InChIKey of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is LQRPNVANUKNQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-7-16-11(19(2)18-7)17-10(20)8-3-5-9(6-4-8)21-12(13,14)15/h3-6H,1-2H3,(H,16,17,18,20).
What are the key properties of N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide?
N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 316.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethyl-1,2,4-triazol-3-yl)-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 122141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).