N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

C19H12F5N5O — CID 164554050

IUPACN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1ncn(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)27-18(30)17-26-9-29(28-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,27,30)
InChIKeyMOUGLLICEZBVGR-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.36
Rot. Bonds4

About N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide

N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 164554050) has the molecular formula C19H12F5N5O and a molecular weight of 421.33 g/mol. Its IUPAC name is N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID164554050
Molecular FormulaC19H12F5N5O
Molecular Weight421.33 g/mol
Exact Mass421.10
IUPAC NameN-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(Nc1c[nH]c2cc(F)c(F)cc12)c1ncn(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)27-18(30)17-26-9-29(28-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,27,30)
InChIKeyMOUGLLICEZBVGR-UHFFFAOYSA-N
XLogP4.36
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (CID 164554050) is N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is O=C(Nc1c[nH]c2cc(F)c(F)cc12)c1ncn(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is MOUGLLICEZBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5O/c20-13-5-12-15(6-14(13)21)25-7-16(12)27-18(30)17-26-9-29(28-17)8-10-1-3-11(4-2-10)19(22,23)24/h1-7,9,25H,8H2,(H,27,30).
What are the key properties of N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 421.33 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-difluoro-1H-indol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 164554050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).