6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid

C13H16F3N7O3 — CID 119219825

IUPAC6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
SMILESCc1nc(C(=O)NCCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N7O3/c1-7-18-9(10(26)17-6-4-2-3-5-8(24)25)22-23(7)12-19-11(20-21-12)13(14,15)16/h2-6H2,1H3,(H,17,26)(H,24,25)(H,19,20,21)
InChIKeyIWRQCOXBFYJUNT-UHFFFAOYSA-N
MW375.31 g/mol
LogP1.09
Rot. Bonds8

About 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid

6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid (PubChem CID 119219825) has the molecular formula C13H16F3N7O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
PubChem CID119219825
Molecular FormulaC13H16F3N7O3
Molecular Weight375.31 g/mol
Exact Mass375.13
IUPAC Name6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
SMILESCc1nc(C(=O)NCCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N7O3/c1-7-18-9(10(26)17-6-4-2-3-5-8(24)25)22-23(7)12-19-11(20-21-12)13(14,15)16/h2-6H2,1H3,(H,17,26)(H,24,25)(H,19,20,21)
InChIKeyIWRQCOXBFYJUNT-UHFFFAOYSA-N
XLogP1.09
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 51.09
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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Related Compounds

N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 120652299
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
N-(1-amino-4-methylpentan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 119587691
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
N-(1-amino-4-methylpentan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119587690
5-methyl-N-(4-phenoxyphenyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 78836730
5-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]pentanoic acid
CID 119234576
5-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 166377448
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122
5-methyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 166181613
5-methyl-N-[1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carboxamide
CID 166377461
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278

Frequently Asked Questions

What is the IUPAC name of 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid (CID 119219825) is 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid is Cc1nc(C(=O)NCCCCCC(=O)O)nn1-c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
The InChIKey is IWRQCOXBFYJUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O3/c1-7-18-9(10(26)17-6-4-2-3-5-8(24)25)22-23(7)12-19-11(20-21-12)13(14,15)16/h2-6H2,1H3,(H,17,26)(H,24,25)(H,19,20,21).
What are the key properties of 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid?
6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid has a molecular weight of 375.31 g/mol, XLogP of 1.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1,2,4-triazole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 119219825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).