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

C13H15N3O2S — CID 62314299

IUPAC2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(CCn2cnnc2SCC(=O)O)c1
InChIInChI=1S/C13H15N3O2S/c1-10-3-2-4-11(7-10)5-6-16-9-14-15-13(16)19-8-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18)
InChIKeyZIROLSSHWBWAQL-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds6

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

2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 62314299) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID62314299
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1cccc(CCn2cnnc2SCC(=O)O)c1
InChIInChI=1S/C13H15N3O2S/c1-10-3-2-4-11(7-10)5-6-16-9-14-15-13(16)19-8-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18)
InChIKeyZIROLSSHWBWAQL-UHFFFAOYSA-N
XLogP2.01
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 62314299) is 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1cccc(CCn2cnnc2SCC(=O)O)c1.
What is the InChIKey of 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZIROLSSHWBWAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-10-3-2-4-11(7-10)5-6-16-9-14-15-13(16)19-8-12(17)18/h2-4,7,9H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 277.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 62314299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).