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

C9H13F2N3O3S — CID 114128143

IUPAC2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCOCC(F)F
InChIInChI=1S/C9H13F2N3O3S/c1-6-12-13-9(18-5-8(15)16)14(6)2-3-17-4-7(10)11/h7H,2-5H2,1H3,(H,15,16)
InChIKeyABCGTJVREBVEMS-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.04
Rot. Bonds8

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

2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 114128143) has the molecular formula C9H13F2N3O3S and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID114128143
Molecular FormulaC9H13F2N3O3S
Molecular Weight281.28 g/mol
Exact Mass281.06
IUPAC Name2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1nnc(SCC(=O)O)n1CCOCC(F)F
InChIInChI=1S/C9H13F2N3O3S/c1-6-12-13-9(18-5-8(15)16)14(6)2-3-17-4-7(10)11/h7H,2-5H2,1H3,(H,15,16)
InChIKeyABCGTJVREBVEMS-UHFFFAOYSA-N
XLogP1.04
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 651784
Methyl 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 45793124
2-[3-(Difluoromethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]acetic acid
CID 16783050
2-[[5-Propan-2-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074937
2-[[5-Propyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074939
2-[[5-Ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074941
2-[[5-Methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074943
Methyl 2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 45793127
2-[[4-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147387
2-[[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147470
2-[[4-Propan-2-yl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 52147557
2-[[5-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 55176303

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 114128143) is 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1nnc(SCC(=O)O)n1CCOCC(F)F.
What is the InChIKey of 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ABCGTJVREBVEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3S/c1-6-12-13-9(18-5-8(15)16)14(6)2-3-17-4-7(10)11/h7H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 281.28 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114128143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).