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

C12H13N3O2S — CID 789066

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyXYDMEZQTZHRQNA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.14
Rot. Bonds5

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

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 789066) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID789066
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C12H13N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyXYDMEZQTZHRQNA-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 789066) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is XYDMEZQTZHRQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15-11(9-6-4-3-5-7-9)13-14-12(15)18-8-10(16)17/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 263.32 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 789066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).