4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C15H14Cl2N6S — CID 6905714

IUPAC4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C15H14Cl2N6S/c1-3-13-19-20-15(24)23(13)18-8-12-9(2)21-22(14(12)17)11-6-4-5-10(16)7-11/h4-8H,3H2,1-2H3,(H,20,24)/b18-8+
InChIKeyUOXHBDZNLOAHEW-QGMBQPNBSA-N
MW381.29 g/mol
LogP4.19
Rot. Bonds4

About 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 6905714) has the molecular formula C15H14Cl2N6S and a molecular weight of 381.29 g/mol. Its IUPAC name is 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID6905714
Molecular FormulaC15H14Cl2N6S
Molecular Weight381.29 g/mol
Exact Mass380.04
IUPAC Name4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C15H14Cl2N6S/c1-3-13-19-20-15(24)23(13)18-8-12-9(2)21-22(14(12)17)11-6-4-5-10(16)7-11/h4-8H,3H2,1-2H3,(H,20,24)/b18-8+
InChIKeyUOXHBDZNLOAHEW-QGMBQPNBSA-N
XLogP4.19
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 6905714) is 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl.
What is the InChIKey of 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UOXHBDZNLOAHEW-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14Cl2N6S/c1-3-13-19-20-15(24)23(13)18-8-12-9(2)21-22(14(12)17)11-6-4-5-10(16)7-11/h4-8H,3H2,1-2H3,(H,20,24)/b18-8+.
What are the key properties of 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 381.29 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6905714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).