N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide

C21H19F3N6O — CID 159186677

IUPACN-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2nc(Cc3ccc4[nH]ncc4c3)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-3-25-20(31)15-6-5-13(10-16(15)21(22,23)24)19-27-18(30(2)29-19)9-12-4-7-17-14(8-12)11-26-28-17/h4-8,10-11H,3,9H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyKNORGTHHPSTROI-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.72
Rot. Bonds5

About N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide

N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 159186677) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID159186677
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESCCNC(=O)c1ccc(-c2nc(Cc3ccc4[nH]ncc4c3)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-3-25-20(31)15-6-5-13(10-16(15)21(22,23)24)19-27-18(30(2)29-19)9-12-4-7-17-14(8-12)11-26-28-17/h4-8,10-11H,3,9H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyKNORGTHHPSTROI-UHFFFAOYSA-N
XLogP3.72
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-(trifluoromethyl)benzamide
CID 158878354
2-methoxy-4-[1-methyl-5-(1H-pyrazolo[5,4-b]pyridin-5-ylmethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 159487947
4-[5-[(4-ethyl-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 158284983
2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-N-(1H-indazol-5-ylmethyl)acetamide
CID 155789579
4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3,5-difluorobenzamide
CID 160952338
2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 162055821
N-cyclopropyl-4-[5-[(4-cyclopropyl-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorobenzamide
CID 160645823
N-cyclopropyl-2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 159487949
N-ethyl-2-methoxy-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139365795
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-cyano-N-ethylbenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3,5-difluorobenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3-fluorobenzamide;4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 167579526
N-(1H-indazol-5-ylmethyl)propanamide
CID 165111571

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide (CID 159186677) is N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide is CCNC(=O)c1ccc(-c2nc(Cc3ccc4[nH]ncc4c3)n(C)n2)cc1C(F)(F)F.
What is the InChIKey of N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is KNORGTHHPSTROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-3-25-20(31)15-6-5-13(10-16(15)21(22,23)24)19-27-18(30(2)29-19)9-12-4-7-17-14(8-12)11-26-28-17/h4-8,10-11H,3,9H2,1-2H3,(H,25,31)(H,26,28).
What are the key properties of N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide?
N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 428.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 159186677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).