ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate

C12H12N4O2S — CID 3527365

IUPACethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate
SMILESCCOC(=O)n1ncn(N=Cc2ccccc2)c1=S
InChIInChI=1S/C12H12N4O2S/c1-2-18-12(17)16-11(19)15(9-14-16)13-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyCBEIJEKSONMVKW-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.30
Rot. Bonds3

About ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate

ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate (PubChem CID 3527365) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate
PubChem CID3527365
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Nameethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate
SMILESCCOC(=O)n1ncn(N=Cc2ccccc2)c1=S
InChIInChI=1S/C12H12N4O2S/c1-2-18-12(17)16-11(19)15(9-14-16)13-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyCBEIJEKSONMVKW-UHFFFAOYSA-N
XLogP2.30
TPSA61.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzylidenehydrazinylidene)acetate
CID 71441090
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091
ethyl 3-benzyl-5-methyl-1,2,4-triazole-1-carboxylate
CID 172994166
ethyl 4-[(E)-benzylideneamino]-7-hydroxy-5-oxothieno[3,2-b]pyridine-6-carboxylate
CID 87255401
N-[[ethoxy(dimethyl)silyl]methyl]-1-phenylmethanimine
CID 155661811
ethyl 5-(dimethoxymethyl)pyrazole-1-carboxylate
CID 91288066
2-[2-[4-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl]phenyl]acetic acid
CID 168629245
ethyl 5-(4-methoxyphenyl)-3-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 10970105
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate?
The IUPAC name of ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate (CID 3527365) is ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate?
The canonical SMILES for ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate is CCOC(=O)n1ncn(N=Cc2ccccc2)c1=S.
What is the InChIKey of ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate?
The InChIKey is CBEIJEKSONMVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-18-12(17)16-11(19)15(9-14-16)13-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate?
ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylideneamino)-5-sulfanylidene-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 3527365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).