N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide

C12H11F3N4OS — CID 64512037

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c1-19(6-10-16-7-17-18-10)11(20)8-4-2-3-5-9(8)21-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyWSBJROMQEXKDDJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.69
Rot. Bonds4

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide (PubChem CID 64512037) has the molecular formula C12H11F3N4OS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide
PubChem CID64512037
Molecular FormulaC12H11F3N4OS
Molecular Weight316.31 g/mol
Exact Mass316.06
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide
SMILESCN(Cc1ncn[nH]1)C(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H11F3N4OS/c1-19(6-10-16-7-17-18-10)11(20)8-4-2-3-5-9(8)21-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyWSBJROMQEXKDDJ-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-iodo-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511840
2-hydroxy-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512827
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64517704
2-(2-fluorophenyl)sulfanyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 64512642
3-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)naphthalene-2-carboxamide
CID 64518259
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-indole-4-carboxamide
CID 64512455
3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64950914
N-(1H-1,2,4-triazol-5-yl)-2-(trifluoromethylsulfanyl)benzamide
CID 60810768
2-fluoro-N-[2-[methyl(1H-1,2,4-triazol-5-ylmethyl)amino]-2-oxoethyl]benzamide
CID 64510490
N,N-diethyl-2-(trifluoromethylsulfanyl)benzamide
CID 60753360
2,4,5-trifluoro-3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512254
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-4-carboxamide
CID 64518344

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide (CID 64512037) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide is CN(Cc1ncn[nH]1)C(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide?
The InChIKey is WSBJROMQEXKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4OS/c1-19(6-10-16-7-17-18-10)11(20)8-4-2-3-5-9(8)21-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17,18).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide has a molecular weight of 316.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 64512037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).