2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C12H13FN4O2S — CID 104639094

IUPAC2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1-c1ccc(F)cn1
InChIInChI=1S/C12H13FN4O2S/c1-7(2)17-11(9-4-3-8(13)5-14-9)15-16-12(17)20-6-10(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyVKAOZMSHQCMVJY-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.24
Rot. Bonds5

About 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 104639094) has the molecular formula C12H13FN4O2S and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID104639094
Molecular FormulaC12H13FN4O2S
Molecular Weight296.33 g/mol
Exact Mass296.07
IUPAC Name2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(C)n1c(SCC(=O)O)nnc1-c1ccc(F)cn1
InChIInChI=1S/C12H13FN4O2S/c1-7(2)17-11(9-4-3-8(13)5-14-9)15-16-12(17)20-6-10(18)19/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyVKAOZMSHQCMVJY-UHFFFAOYSA-N
XLogP2.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(5-methylpyrazin-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392019
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912
2-[[5-(2,6-dihydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136813365
2-[[5-(2-fluoro-4-hydroxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136751676
2-[[5-(5-fluoro-2-pyridinyl)-2-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113435955
2-[[5-(4-chlorophenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71669098
2-[[5-(5-bromo-3-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391954
2-[[4-propan-2-yl-5-(thiadiazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391931
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
2-[[5-(5-ethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391979
2-[1-[1-(4-fluorophenyl)propan-2-yl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81344735
2-[[5-(4,5-dimethylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391968

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 104639094) is 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(C)n1c(SCC(=O)O)nnc1-c1ccc(F)cn1.
What is the InChIKey of 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is VKAOZMSHQCMVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2S/c1-7(2)17-11(9-4-3-8(13)5-14-9)15-16-12(17)20-6-10(18)19/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoro-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 104639094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).