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

C19H19N7O2S — CID 42644201

IUPAC4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)n[nH]c2=S)cc1
InChIInChI=1S/C19H19N7O2S/c1-12-3-5-13(6-4-12)17-23-24(19(27)26(17)20)11-16-21-22-18(29)25(16)14-7-9-15(28-2)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,29)
InChIKeyBENDDJRIUDQTOG-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.03
Rot. Bonds5

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

4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 42644201) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID42644201
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCOc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)n[nH]c2=S)cc1
InChIInChI=1S/C19H19N7O2S/c1-12-3-5-13(6-4-12)17-23-24(19(27)26(17)20)11-16-21-22-18(29)25(16)14-7-9-15(28-2)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,29)
InChIKeyBENDDJRIUDQTOG-UHFFFAOYSA-N
XLogP2.03
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one (CID 42644201) is 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one is COc1ccc(-n2c(Cn3nc(-c4ccc(C)cc4)n(N)c3=O)n[nH]c2=S)cc1.
What is the InChIKey of 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is BENDDJRIUDQTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-12-3-5-13(6-4-12)17-23-24(19(27)26(17)20)11-16-21-22-18(29)25(16)14-7-9-15(28-2)10-8-14/h3-10H,11,20H2,1-2H3,(H,22,29).
What are the key properties of 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one?
4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 409.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-5-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 42644201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).