4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C18H15N7S — CID 2815975

IUPAC4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)cc1C=Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C18H15N7S/c1-13-15(12-24(23-13)16-5-3-2-4-6-16)11-20-25-17(21-22-18(25)26)14-7-9-19-10-8-14/h2-12H,1H3,(H,22,26)
InChIKeySZOUIAGQAFOVIS-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.38
Rot. Bonds4

About 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2815975) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID2815975
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)cc1C=Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C18H15N7S/c1-13-15(12-24(23-13)16-5-3-2-4-6-16)11-20-25-17(21-22-18(25)26)14-7-9-19-10-8-14/h2-12H,1H3,(H,22,26)
InChIKeySZOUIAGQAFOVIS-UHFFFAOYSA-N
XLogP3.38
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8980197
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 4746046
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 931487
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 2815975) is 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)cc1C=Nn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SZOUIAGQAFOVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c1-13-15(12-24(23-13)16-5-3-2-4-6-16)11-20-25-17(21-22-18(25)26)14-7-9-19-10-8-14/h2-12H,1H3,(H,22,26).
What are the key properties of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 361.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).