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

C13H10Cl2N6S — CID 24883619

IUPAC4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1C=Nn1cn[nH]c1=S
InChIInChI=1S/C13H10Cl2N6S/c1-8-9(6-17-20-7-16-18-13(20)22)12(15)21(19-8)11-5-3-2-4-10(11)14/h2-7H,1H3,(H,18,22)
InChIKeyVLNKLKSJVZFUIG-UHFFFAOYSA-N
MW353.24 g/mol
LogP3.62
Rot. Bonds3

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

4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 24883619) has the molecular formula C13H10Cl2N6S and a molecular weight of 353.24 g/mol. Its IUPAC name is 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID24883619
Molecular FormulaC13H10Cl2N6S
Molecular Weight353.24 g/mol
Exact Mass352.01
IUPAC Name4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2Cl)c(Cl)c1C=Nn1cn[nH]c1=S
InChIInChI=1S/C13H10Cl2N6S/c1-8-9(6-17-20-7-16-18-13(20)22)12(15)21(19-8)11-5-3-2-4-10(11)14/h2-7H,1H3,(H,18,22)
InChIKeyVLNKLKSJVZFUIG-UHFFFAOYSA-N
XLogP3.62
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 53.62
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-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 24883619) is 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2Cl)c(Cl)c1C=Nn1cn[nH]c1=S.
What is the InChIKey of 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VLNKLKSJVZFUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N6S/c1-8-9(6-17-20-7-16-18-13(20)22)12(15)21(19-8)11-5-3-2-4-10(11)14/h2-7H,1H3,(H,18,22).
What are the key properties of 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 353.24 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24883619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).