2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid

C11H11N3O2S — CID 4962552

IUPAC2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)O)c1
InChIInChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-13-11(17)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyYYPRYQCPRHKYAZ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.00
Rot. Bonds3

About 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid (PubChem CID 4962552) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
PubChem CID4962552
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)O)c1
InChIInChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-13-11(17)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,17)(H,15,16)
InChIKeyYYPRYQCPRHKYAZ-UHFFFAOYSA-N
XLogP2.00
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
4-benzyl-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 864201
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113
N-[2-(benzenesulfonyl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55734434
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[(2S)-2-phenylpyrrolidin-1-yl]ethanone
CID 97007202
(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 39995225
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554277
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-(4-butylphenyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 35013903
N-[1-(4-chlorophenyl)-2-methylpropyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46588498
N-[2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]ethyl]cyclohexanecarboxamide
CID 55854789

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid (CID 4962552) is 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is YYPRYQCPRHKYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7-3-2-4-8(5-7)10-12-13-11(17)14(10)6-9(15)16/h2-5H,6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid?
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 249.30 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 4962552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).