N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide

C17H16F6N4O2 — CID 71871811

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H16F6N4O2/c1-15(2,3)13(28)8-27-7-12(25-26-27)14(29)24-11-5-9(16(18,19)20)4-10(6-11)17(21,22)23/h4-7H,8H2,1-3H3,(H,24,29)
InChIKeyGQMBWEGGHKHXHF-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.18
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide (PubChem CID 71871811) has the molecular formula C17H16F6N4O2 and a molecular weight of 422.33 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide
PubChem CID71871811
Molecular FormulaC17H16F6N4O2
Molecular Weight422.33 g/mol
Exact Mass422.12
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide
SMILESCC(C)(C)C(=O)Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
InChIInChI=1S/C17H16F6N4O2/c1-15(2,3)13(28)8-27-7-12(25-26-27)14(29)24-11-5-9(16(18,19)20)4-10(6-11)17(21,22)23/h4-7H,8H2,1-3H3,(H,24,29)
InChIKeyGQMBWEGGHKHXHF-UHFFFAOYSA-N
XLogP4.18
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
1-(3,3-dimethyl-2-oxobutyl)-N-[5-(1,3-thiazol-2-yl)-1H-pyrazol-4-yl]triazole-4-carboxamide
CID 154863950
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3507581
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 31760548
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
CID 141085999
2-[4-[(2,4,5-trifluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288564
1-benzyl-N-[4-bromo-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 24620815
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
N-[[5-(2-fluoropropan-2-yl)-3-pyridinyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527466
2-[4-[[3-(methoxymethyl)phenyl]carbamoyl]triazol-1-yl]acetic acid
CID 66290006

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide (CID 71871811) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide is CC(C)(C)C(=O)Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide?
The InChIKey is GQMBWEGGHKHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O2/c1-15(2,3)13(28)8-27-7-12(25-26-27)14(29)24-11-5-9(16(18,19)20)4-10(6-11)17(21,22)23/h4-7H,8H2,1-3H3,(H,24,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide has a molecular weight of 422.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,3-dimethyl-2-oxobutyl)triazole-4-carboxamide is sourced from PubChem (CID 71871811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).