4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

C18H18N8S — CID 8872937

IUPAC4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C18H18N8S/c1-13-8-14(2)25(23-13)17-21-22-18(27)26(17)20-10-16-9-19-24(12-16)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,27)/b20-10-
InChIKeyOMSHHSMTZNSVGV-JMIUGGIZSA-N
MW378.47 g/mol
LogP2.87
Rot. Bonds5

About 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 8872937) has the molecular formula C18H18N8S and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID8872937
Molecular FormulaC18H18N8S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)n1
InChIInChI=1S/C18H18N8S/c1-13-8-14(2)25(23-13)17-21-22-18(27)26(17)20-10-16-9-19-24(12-16)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,27)/b20-10-
InChIKeyOMSHHSMTZNSVGV-JMIUGGIZSA-N
XLogP2.87
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8984191
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8981334
4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 135767791
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-N-phenylaniline
CID 8972029
3-ethyl-4-[(E)-(1-methylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587766

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (CID 8872937) is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(-c2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)n1.
What is the InChIKey of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OMSHHSMTZNSVGV-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18N8S/c1-13-8-14(2)25(23-13)17-21-22-18(27)26(17)20-10-16-9-19-24(12-16)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,27)/b20-10-.
What are the key properties of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 378.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8872937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).