N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide

C13H13F3N4OS — CID 11221206

IUPACN,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H13F3N4OS/c1-19(2)12(21)20-11(22-3)17-10(18-20)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3
InChIKeyPUBHZTNJRAPIMN-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.22
Rot. Bonds2

About N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide

N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide (PubChem CID 11221206) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide
PubChem CID11221206
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC NameN,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H13F3N4OS/c1-19(2)12(21)20-11(22-3)17-10(18-20)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3
InChIKeyPUBHZTNJRAPIMN-UHFFFAOYSA-N
XLogP3.22
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-phenyl-
CID 213226
3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
5-Methylsulfanyl-3-naphthalen-2-yl-[1,2,4]triazole-1-carboxylic acid dimethylamide
CID 11232205
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
3-Biphenyl-4-yl-5-methylsulfanyl-[1,2,4]triazole-1-carboxylic acid dimethylamide
CID 12995052
3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 2743576
4H-1,2,4-Triazole, 4-methyl-3-(4-methylphenyl)-5-(methylthio)-
CID 817656
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995
3-(2-Fluorophenyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3087998
3-(2-Fluorophenyl)-5-(methanesulfinyl)-4-methyl-4H-1,2,4-triazole
CID 3088000

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide (CID 11221206) is N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide is CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide?
The InChIKey is PUBHZTNJRAPIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-19(2)12(21)20-11(22-3)17-10(18-20)8-4-6-9(7-5-8)13(14,15)16/h4-7H,1-3H3.
What are the key properties of N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide?
N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11221206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).