2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

C17H21F3N4O — CID 142672745

IUPAC2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)c1nn(C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O/c1-10(2)9-11(3)12-7-5-6-8-13(12)21-16(25)14-15(17(18,19)20)23-24(4)22-14/h5-8,10-11H,9H2,1-4H3,(H,21,25)
InChIKeyMVDZPOQJFLOXLR-UHFFFAOYSA-N
MW354.38 g/mol
LogP4.24
Rot. Bonds5

About 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide

2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (PubChem CID 142672745) has the molecular formula C17H21F3N4O and a molecular weight of 354.38 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
PubChem CID142672745
Molecular FormulaC17H21F3N4O
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
SMILESCC(C)CC(C)c1ccccc1NC(=O)c1nn(C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4O/c1-10(2)9-11(3)12-7-5-6-8-13(12)21-16(25)14-15(17(18,19)20)23-24(4)22-14/h5-8,10-11H,9H2,1-4H3,(H,21,25)
InChIKeyMVDZPOQJFLOXLR-UHFFFAOYSA-N
XLogP4.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
3-chloro-2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)-1,5-dihydropyrazole-4-carboxamide
CID 143042044
N-[2-(4-methylpentan-2-yl)phenyl]-1H-pyrrole-3-carboxamide
CID 141301148
2-ethyl-N-[2-(4-methylpentan-2-yl)phenyl]benzamide
CID 123240476
N-[2-[(2R)-butan-2-yl]phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 2670711
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
CID 86048853
5-fluoro-1,3-dimethyl-N-[2-[(2S)-4-methylhexan-2-yl]phenyl]pyrazole-4-carboxamide
CID 142208045
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
1,4-dimethyl-N-(2-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110858040
N'-(2-butan-2-ylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108532679
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
2-amino-4-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 24703772

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide (CID 142672745) is 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is CC(C)CC(C)c1ccccc1NC(=O)c1nn(C)nc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
The InChIKey is MVDZPOQJFLOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O/c1-10(2)9-11(3)12-7-5-6-8-13(12)21-16(25)14-15(17(18,19)20)23-24(4)22-14/h5-8,10-11H,9H2,1-4H3,(H,21,25).
What are the key properties of 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide?
2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide has a molecular weight of 354.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide is sourced from PubChem (CID 142672745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).