4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C10H11ClN4S2 — CID 167846394

IUPAC4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C(\C)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClN4S2/c1-3-9-12-13-10(16)15(9)14-6(2)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,13,16)/b14-6+
InChIKeyAHGRREMTEWMYTN-MKMNVTDBSA-N
MW286.81 g/mol
LogP3.49
Rot. Bonds3

About 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 167846394) has the molecular formula C10H11ClN4S2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID167846394
Molecular FormulaC10H11ClN4S2
Molecular Weight286.81 g/mol
Exact Mass286.01
IUPAC Name4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C(\C)c1ccc(Cl)s1
InChIInChI=1S/C10H11ClN4S2/c1-3-9-12-13-10(16)15(9)14-6(2)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,13,16)/b14-6+
InChIKeyAHGRREMTEWMYTN-MKMNVTDBSA-N
XLogP3.49
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
3-ethyl-4-[(Z)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5452239
4-[(E)-1-(4-chlorophenyl)ethylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5410296
3-ethyl-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 882466
4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873795
2-[1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 71912479
4-[2-(5-chlorothiophen-2-yl)ethyl]-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 106033962
3-ethyl-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 848005
4-[(3-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 882906
1-[(4-chlorophenyl)methyl]-3-[(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]indol-2-one
CID 23912621
4-[(E)-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzonitrile
CID 6905568

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 167846394) is 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C(\C)c1ccc(Cl)s1.
What is the InChIKey of 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is AHGRREMTEWMYTN-MKMNVTDBSA-N. The full InChI is InChI=1S/C10H11ClN4S2/c1-3-9-12-13-10(16)15(9)14-6(2)7-4-5-8(11)17-7/h4-5H,3H2,1-2H3,(H,13,16)/b14-6+.
What are the key properties of 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 286.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 167846394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).