5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid

C11H13N3O3S — CID 78979672

IUPAC5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCc1nnc(SC(C)c2ccc(C(=O)O)o2)n1C
InChIInChI=1S/C11H13N3O3S/c1-6(8-4-5-9(17-8)10(15)16)18-11-13-12-7(2)14(11)3/h4-6H,1-3H3,(H,15,16)
InChIKeyFJDGZKRMDDLXGJ-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.27
Rot. Bonds4

About 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid

5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid (PubChem CID 78979672) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
PubChem CID78979672
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid
SMILESCc1nnc(SC(C)c2ccc(C(=O)O)o2)n1C
InChIInChI=1S/C11H13N3O3S/c1-6(8-4-5-9(17-8)10(15)16)18-11-13-12-7(2)14(11)3/h4-6H,1-3H3,(H,15,16)
InChIKeyFJDGZKRMDDLXGJ-UHFFFAOYSA-N
XLogP2.27
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid (CID 78979672) is 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid is Cc1nnc(SC(C)c2ccc(C(=O)O)o2)n1C.
What is the InChIKey of 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
The InChIKey is FJDGZKRMDDLXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-6(8-4-5-9(17-8)10(15)16)18-11-13-12-7(2)14(11)3/h4-6H,1-3H3,(H,15,16).
What are the key properties of 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid?
5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid has a molecular weight of 267.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 78979672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).