2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C7H9F2N3O2S — CID 115407736

IUPAC2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-4-10-11-7(15-3-6(13)14)12(4)2-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyFFSFTSJCRUYWDX-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.03
Rot. Bonds5

About 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115407736) has the molecular formula C7H9F2N3O2S and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115407736
Molecular FormulaC7H9F2N3O2S
Molecular Weight237.23 g/mol
Exact Mass237.04
IUPAC Name2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CC(F)F
InChIInChI=1S/C7H9F2N3O2S/c1-4-10-11-7(15-3-6(13)14)12(4)2-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyFFSFTSJCRUYWDX-UHFFFAOYSA-N
XLogP1.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-4-pentyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 29074632
2-[[4-(cyclopentylmethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43371224
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[[4-(3-ethoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075420
2-[[4-[2-(methanesulfonamido)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43546229
2-[(4-butan-2-yl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 43149452
2-[[5-methyl-4-(2-methylbutan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075325
2-[[5-methyl-4-[(2-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55204408
2-[[5-amino-4-(2-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 102701041
2-[3-(2,2-difluoroethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 115407865
2-[[5-methyl-4-[(1-methylpyrrolidin-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106019404
2-[[4-(2-methylpropyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115407736) is 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CC(F)F.
What is the InChIKey of 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is FFSFTSJCRUYWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2S/c1-4-10-11-7(15-3-6(13)14)12(4)2-5(8)9/h5H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 237.23 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoroethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115407736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).