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

C12H13N3O2S — CID 47348285

IUPACmethyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-13-14-12(18)15(11)7-10(16)17-2/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyNGBXSMSNPDGXRO-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.09
Rot. Bonds3

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

methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate (PubChem CID 47348285) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
PubChem CID47348285
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Namemethyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
SMILESCOC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-13-14-12(18)15(11)7-10(16)17-2/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyNGBXSMSNPDGXRO-UHFFFAOYSA-N
XLogP2.09
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-ethoxy-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 18169072
(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 39995225
methyl 3-(2-chlorophenyl)-3-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]propanoate
CID 55455257
methyl 2-methyl-2-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]pentanoate
CID 60560566
N-[(2R)-1-(3-chlorophenyl)propan-2-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51950284
N-(3-butoxypropyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17481858
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenylpropyl)acetamide
CID 43017113
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 17488484
ethyl 1-[[2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 55767529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate (CID 47348285) is methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate is COC(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The InChIKey is NGBXSMSNPDGXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-4-3-5-9(6-8)11-13-14-12(18)15(11)7-10(16)17-2/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate has a molecular weight of 263.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 47348285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).