2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid

C14H15FN4O3S — CID 119241397

IUPAC2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(C(=O)NCCSCC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O3S/c1-9-17-13(14(22)16-6-7-23-8-12(20)21)18-19(9)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,22)(H,20,21)
InChIKeyCSTRGYNETHNHCB-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.26
Rot. Bonds7

About 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241397) has the molecular formula C14H15FN4O3S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241397
Molecular FormulaC14H15FN4O3S
Molecular Weight338.36 g/mol
Exact Mass338.08
IUPAC Name2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1nc(C(=O)NCCSCC(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4O3S/c1-9-17-13(14(22)16-6-7-23-8-12(20)21)18-19(9)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,22)(H,20,21)
InChIKeyCSTRGYNETHNHCB-UHFFFAOYSA-N
XLogP1.26
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
2-[2-[[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241427
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 55735231
1-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 51133166
N'-benzoyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbohydrazide
CID 46651849
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
2-[2-[(4-fluoro-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 120526481
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107
1-(4-fluorophenyl)-5-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-1,2,4-triazole-3-carboxamide
CID 55521037

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241397) is 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1nc(C(=O)NCCSCC(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is CSTRGYNETHNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3S/c1-9-17-13(14(22)16-6-7-23-8-12(20)21)18-19(9)11-4-2-10(15)3-5-11/h2-5H,6-8H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).