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

C12H14F3N7O3 — CID 119234455

IUPAC5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
SMILESCc1nc(C(=O)NCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N7O3/c1-6-17-8(9(25)16-5-3-2-4-7(23)24)21-22(6)11-18-10(19-20-11)12(13,14)15/h2-5H2,1H3,(H,16,25)(H,23,24)(H,18,19,20)
InChIKeyIGPSHAHSHFVEGF-UHFFFAOYSA-N
MW361.28 g/mol
LogP0.70
Rot. Bonds7

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

5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid (PubChem CID 119234455) has the molecular formula C12H14F3N7O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
PubChem CID119234455
Molecular FormulaC12H14F3N7O3
Molecular Weight361.28 g/mol
Exact Mass361.11
IUPAC Name5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
SMILESCc1nc(C(=O)NCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H14F3N7O3/c1-6-17-8(9(25)16-5-3-2-4-7(23)24)21-22(6)11-18-10(19-20-11)12(13,14)15/h2-5H2,1H3,(H,16,25)(H,23,24)(H,18,19,20)
InChIKeyIGPSHAHSHFVEGF-UHFFFAOYSA-N
XLogP0.70
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid (CID 119234455) is 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid is Cc1nc(C(=O)NCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is IGPSHAHSHFVEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N7O3/c1-6-17-8(9(25)16-5-3-2-4-7(23)24)21-22(6)11-18-10(19-20-11)12(13,14)15/h2-5H2,1H3,(H,16,25)(H,23,24)(H,18,19,20).
What are the key properties of 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid?
5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 361.28 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).