2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid

C11H11N3O2S — CID 162664746

IUPAC2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-14-6-9(12-13-14)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,15,16)
InChIKeyZBAMSLMRPDOHNY-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.65
Rot. Bonds5

About 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid

2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid (PubChem CID 162664746) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid
PubChem CID162664746
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CSc2ccccc2)nn1
InChIInChI=1S/C11H11N3O2S/c15-11(16)7-14-6-9(12-13-14)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,15,16)
InChIKeyZBAMSLMRPDOHNY-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid (CID 162664746) is 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(CSc2ccccc2)nn1.
What is the InChIKey of 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid?
The InChIKey is ZBAMSLMRPDOHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-11(16)7-14-6-9(12-13-14)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,15,16).
What are the key properties of 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid?
2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid has a molecular weight of 249.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylsulfanylmethyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 162664746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).