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

C13H14F3N7O3 — CID 119176482

IUPAC1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CCCC2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N7O3/c1-6-17-7(8(24)19-12(10(25)26)4-2-3-5-12)22-23(6)11-18-9(20-21-11)13(14,15)16/h2-5H2,1H3,(H,19,24)(H,25,26)(H,18,20,21)
InChIKeySTBJVTDIETVDKC-UHFFFAOYSA-N
MW373.30 g/mol
LogP0.84
Rot. Bonds4

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

1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 119176482) has the molecular formula C13H14F3N7O3 and a molecular weight of 373.30 g/mol. Its IUPAC name is 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID119176482
Molecular FormulaC13H14F3N7O3
Molecular Weight373.30 g/mol
Exact Mass373.11
IUPAC Name1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1nc(C(=O)NC2(C(=O)O)CCCC2)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N7O3/c1-6-17-7(8(24)19-12(10(25)26)4-2-3-5-12)22-23(6)11-18-9(20-21-11)13(14,15)16/h2-5H2,1H3,(H,19,24)(H,25,26)(H,18,20,21)
InChIKeySTBJVTDIETVDKC-UHFFFAOYSA-N
XLogP0.84
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 119176482) is 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1nc(C(=O)NC2(C(=O)O)CCCC2)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is STBJVTDIETVDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N7O3/c1-6-17-7(8(24)19-12(10(25)26)4-2-3-5-12)22-23(6)11-18-9(20-21-11)13(14,15)16/h2-5H2,1H3,(H,19,24)(H,25,26)(H,18,20,21).
What are the key properties of 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid?
1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 373.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 119176482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).