1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide

C13H12F3N5O3S — CID 36580021

IUPAC1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3n[nH]c(C(F)(F)F)n3)ccc21
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)21-5-4-7-6-8(2-3-9(7)21)10(22)17-12-18-11(19-20-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20,22)
InChIKeyMDRHAIMZFLJADJ-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.40
Rot. Bonds3

About 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide

1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide (PubChem CID 36580021) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide
PubChem CID36580021
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide
SMILESCS(=O)(=O)N1CCc2cc(C(=O)Nc3n[nH]c(C(F)(F)F)n3)ccc21
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)21-5-4-7-6-8(2-3-9(7)21)10(22)17-12-18-11(19-20-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20,22)
InChIKeyMDRHAIMZFLJADJ-UHFFFAOYSA-N
XLogP1.40
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 1085722
1-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindole-5-carboxamide
CID 9361204
N-(4-tert-butylphenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 18776410
4-methyl-3-morpholin-4-ylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 2445635
N-(3-fluorophenyl)-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 2987467
1-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,3-dihydroindole-5-carboxamide
CID 27160936
N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167760284
3,4-difluoro-N-(1-methylsulfonyl-2,3-dihydroindol-5-yl)benzamide
CID 112506190
1-methylsulfonyl-N-(4-propan-2-ylphenyl)-2,3-dihydroindole-5-carboxamide
CID 24761444
N-(5-fluoro-2-methylphenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 7602964
[4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46399495
N-(2-fluoro-4-methylphenyl)-1-methylsulfonyl-2,3-dihydroindole-6-carboxamide
CID 53160429

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide (CID 36580021) is 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)Nc3n[nH]c(C(F)(F)F)n3)ccc21.
What is the InChIKey of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is MDRHAIMZFLJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-25(23,24)21-5-4-7-6-8(2-3-9(7)21)10(22)17-12-18-11(19-20-12)13(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20,22).
What are the key properties of 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide?
1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 375.33 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 36580021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).