ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H18FN5O2S — CID 135710539

IUPACethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c1C
InChIInChI=1S/C18H18FN5O2S/c1-4-26-17(25)15-10(2)14(21-11(15)3)9-20-24-16(22-23-18(24)27)12-7-5-6-8-13(12)19/h5-9,21H,4H2,1-3H3,(H,23,27)/b20-9+
InChIKeyWMOIWBAYZCUJHF-AWQFTUOYSA-N
MW387.44 g/mol
LogP3.75
Rot. Bonds5

About ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135710539) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135710539
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Nameethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c1C
InChIInChI=1S/C18H18FN5O2S/c1-4-26-17(25)15-10(2)14(21-11(15)3)9-20-24-16(22-23-18(24)27)12-7-5-6-8-13(12)19/h5-9,21H,4H2,1-3H3,(H,23,27)/b20-9+
InChIKeyWMOIWBAYZCUJHF-AWQFTUOYSA-N
XLogP3.75
TPSA88.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135722961
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5422159
2-[2-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
CID 6889541
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996
3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
4-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136674302
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135838525
methyl 4-[(Z)-[3-(2-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 9183612

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135710539) is ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)c1C.
What is the InChIKey of ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is WMOIWBAYZCUJHF-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c1-4-26-17(25)15-10(2)14(21-11(15)3)9-20-24-16(22-23-18(24)27)12-7-5-6-8-13(12)19/h5-9,21H,4H2,1-3H3,(H,23,27)/b20-9+.
What are the key properties of ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135710539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).