2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid

C13H16F3N7O3 — CID 119954621

IUPAC2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C13H16F3N7O3/c1-4-6(2)22(5-8(24)25)10(26)9-17-7(3)23(21-9)12-18-11(19-20-12)13(14,15)16/h6H,4-5H2,1-3H3,(H,24,25)(H,18,19,20)
InChIKeyZWZMUNMAFQNBDI-UHFFFAOYSA-N
MW375.31 g/mol
LogP1.04
Rot. Bonds6

About 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid

2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid (PubChem CID 119954621) has the molecular formula C13H16F3N7O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid
PubChem CID119954621
Molecular FormulaC13H16F3N7O3
Molecular Weight375.31 g/mol
Exact Mass375.13
IUPAC Name2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1
InChIInChI=1S/C13H16F3N7O3/c1-4-6(2)22(5-8(24)25)10(26)9-17-7(3)23(21-9)12-18-11(19-20-12)13(14,15)16/h6H,4-5H2,1-3H3,(H,24,25)(H,18,19,20)
InChIKeyZWZMUNMAFQNBDI-UHFFFAOYSA-N
XLogP1.04
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid (CID 119954621) is 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1nc(C)n(-c2n[nH]c(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The InChIKey is ZWZMUNMAFQNBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O3/c1-4-6(2)22(5-8(24)25)10(26)9-17-7(3)23(21-9)12-18-11(19-20-12)13(14,15)16/h6H,4-5H2,1-3H3,(H,24,25)(H,18,19,20).
What are the key properties of 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid?
2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid has a molecular weight of 375.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119954621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).