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

C12H14F3N7O3 — CID 119198189

IUPAC2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1nc(C(=O)N(CC(=O)O)C(C)C)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N7O3/c1-5(2)21(4-7(23)24)9(25)8-16-6(3)22(20-8)11-17-10(18-19-11)12(13,14)15/h5H,4H2,1-3H3,(H,23,24)(H,17,18,19)
InChIKeyWXKDRRFOSNTCKL-UHFFFAOYSA-N
MW361.28 g/mol
LogP0.65
Rot. Bonds5

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

2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 119198189) has the molecular formula C12H14F3N7O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
PubChem CID119198189
Molecular FormulaC12H14F3N7O3
Molecular Weight361.28 g/mol
Exact Mass361.11
IUPAC Name2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
SMILESCc1nc(C(=O)N(CC(=O)O)C(C)C)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N7O3/c1-5(2)21(4-7(23)24)9(25)8-16-6(3)22(20-8)11-17-10(18-19-11)12(13,14)15/h5H,4H2,1-3H3,(H,23,24)(H,17,18,19)
InChIKeyWXKDRRFOSNTCKL-UHFFFAOYSA-N
XLogP0.65
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid (CID 119198189) is 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid is Cc1nc(C(=O)N(CC(=O)O)C(C)C)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
The InChIKey is WXKDRRFOSNTCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O3/c1-5(2)21(4-7(23)24)9(25)8-16-6(3)22(20-8)11-17-10(18-19-11)12(13,14)15/h5H,4H2,1-3H3,(H,23,24)(H,17,18,19).
What are the key properties of 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid?
2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 361.28 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).