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

C15H19N5O2S — CID 135722961

IUPACethyl 5-[(E)-(3-cyclopropyl-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(C3CC3)n[nH]c2=S)c1C
InChIInChI=1S/C15H19N5O2S/c1-4-22-14(21)12-8(2)11(17-9(12)3)7-16-20-13(10-5-6-10)18-19-15(20)23/h7,10,17H,4-6H2,1-3H3,(H,19,23)/b16-7+
InChIKeyADKVDKFPUXONBM-FRKPEAEDSA-N
MW333.42 g/mol
LogP2.82
Rot. Bonds5

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

ethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 135722961) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is ethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID135722961
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Nameethyl 5-[(E)-(3-cyclopropyl-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(C3CC3)n[nH]c2=S)c1C
InChIInChI=1S/C15H19N5O2S/c1-4-22-14(21)12-8(2)11(17-9(12)3)7-16-20-13(10-5-6-10)18-19-15(20)23/h7,10,17H,4-6H2,1-3H3,(H,19,23)/b16-7+
InChIKeyADKVDKFPUXONBM-FRKPEAEDSA-N
XLogP2.82
TPSA88.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.82
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'}

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

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Related Compounds

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
ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 9358444
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
methyl 4-[(3-cyclohexyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 950148
ethyl 5-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50971103
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
N-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9358063
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
(2R)-2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9357953
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-(3-cyclopropyl-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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 135722961) is ethyl 5-[(E)-(3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)n[nH]c2=S)c1C.
What is the InChIKey of ethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ADKVDKFPUXONBM-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-4-22-14(21)12-8(2)11(17-9(12)3)7-16-20-13(10-5-6-10)18-19-15(20)23/h7,10,17H,4-6H2,1-3H3,(H,19,23)/b16-7+.
What are the key properties of ethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(E)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 333.42 g/mol, XLogP of 2.82, 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-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 135722961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).