[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid

C16H19F3N4O2 — CID 69217055

IUPAC[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)nn1CCC(C)(C)NC(=O)O
InChIInChI=1S/C16H19F3N4O2/c1-10-20-13(11-4-6-12(7-5-11)16(17,18)19)22-23(10)9-8-15(2,3)21-14(24)25/h4-7,21H,8-9H2,1-3H3,(H,24,25)
InChIKeyVLXRCSBKHBNQMV-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.71
Rot. Bonds5

About [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid

[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid (PubChem CID 69217055) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid
PubChem CID69217055
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)nn1CCC(C)(C)NC(=O)O
InChIInChI=1S/C16H19F3N4O2/c1-10-20-13(11-4-6-12(7-5-11)16(17,18)19)22-23(10)9-8-15(2,3)21-14(24)25/h4-7,21H,8-9H2,1-3H3,(H,24,25)
InChIKeyVLXRCSBKHBNQMV-UHFFFAOYSA-N
XLogP3.71
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl N-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethylamino]carbamate
CID 151595289
[4-[4-(4-hydroxyphenyl)imidazol-1-yl]-2-methylbutan-2-yl]carbamic acid
CID 69232749
2-ethyl-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 119071928
3-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propanoic acid
CID 119089174
[4-[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]carbamic acid
CID 67519375
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 19615406
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
2-[[6-phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 139886551
ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 44517039
2-[4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1-yl]acetic acid
CID 95916125
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]imidazol-4-yl]methanol
CID 122476397

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid?
The IUPAC name of [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid (CID 69217055) is [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid.
What is the SMILES notation for [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid?
The canonical SMILES for [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)nn1CCC(C)(C)NC(=O)O.
What is the InChIKey of [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid?
The InChIKey is VLXRCSBKHBNQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-10-20-13(11-4-6-12(7-5-11)16(17,18)19)22-23(10)9-8-15(2,3)21-14(24)25/h4-7,21H,8-9H2,1-3H3,(H,24,25).
What are the key properties of [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid?
[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid has a molecular weight of 356.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69217055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).