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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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).