N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide

C19H16F3N5O2S — CID 157037590

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)N=S(C)(C)=O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C19H16F3N5O2S/c1-26-18-16(23-25-26)14-10-11(17(28)24-30(2,3)29)4-9-15(14)27(18)13-7-5-12(6-8-13)19(20,21)22/h4-10H,1-3H3
InChIKeyHUFCLNLXTBVGRB-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.80
Rot. Bonds2

About N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (PubChem CID 157037590) has the molecular formula C19H16F3N5O2S and a molecular weight of 435.43 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
PubChem CID157037590
Molecular FormulaC19H16F3N5O2S
Molecular Weight435.43 g/mol
Exact Mass435.10
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
SMILESCn1nnc2c3cc(C(=O)N=S(C)(C)=O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C19H16F3N5O2S/c1-26-18-16(23-25-26)14-10-11(17(28)24-30(2,3)29)4-9-15(14)27(18)13-7-5-12(6-8-13)19(20,21)22/h4-10H,1-3H3
InChIKeyHUFCLNLXTBVGRB-UHFFFAOYSA-N
XLogP3.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 166838214
N-(2,3-dihydroxypropyl)-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 166838237
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037796
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390
1,2-dimethyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indole-7-carboxamide
CID 157037746
2-amino-3-(methyliminomethyl)-1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 157037930
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide
CID 170267537
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
6-cyano-9-[4-(trifluoromethyl)phenyl]carbazole-3-carboxylic acid
CID 162680923
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
ethyl 5-[4-(trifluoromethyl)phenyl]pyrido[4,3-b]indole-8-carboxylate
CID 162680864

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide (CID 157037590) is N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is Cn1nnc2c3cc(C(=O)N=S(C)(C)=O)ccc3n(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
The InChIKey is HUFCLNLXTBVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2S/c1-26-18-16(23-25-26)14-10-11(17(28)24-30(2,3)29)4-9-15(14)27(18)13-7-5-12(6-8-13)19(20,21)22/h4-10H,1-3H3.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide is sourced from PubChem (CID 157037590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).