5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one

C19H16N6OS — CID 136689056

IUPAC5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H16N6OS/c1-13-16(18(26)24(23-13)15-10-6-3-7-11-15)12-20-25-17(21-22-19(25)27)14-8-4-2-5-9-14/h2-12,23H,1H3,(H,22,27)/b20-12-
InChIKeyUUJWWKCSDAELHO-NDENLUEZSA-N
MW376.45 g/mol
LogP3.28
Rot. Bonds4

About 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one

5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 136689056) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
PubChem CID136689056
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC Name5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=N\n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C19H16N6OS/c1-13-16(18(26)24(23-13)15-10-6-3-7-11-15)12-20-25-17(21-22-19(25)27)14-8-4-2-5-9-14/h2-12,23H,1H3,(H,22,27)/b20-12-
InChIKeyUUJWWKCSDAELHO-NDENLUEZSA-N
XLogP3.28
TPSA83.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
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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Related Compounds

2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136624325
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520382
3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 136621912
4-[(Z)-(3,5-dibromo-2,4-dihydroxy-6-methylphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136713977
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
6-methyl-4-[(Z)-(4-phenylphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6153699
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 136673038
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22771250
[4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenyl] acetate
CID 110520353
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one (CID 136689056) is 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is UUJWWKCSDAELHO-NDENLUEZSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-13-16(18(26)24(23-13)15-10-6-3-7-11-15)12-20-25-17(21-22-19(25)27)14-8-4-2-5-9-14/h2-12,23H,1H3,(H,22,27)/b20-12-.
What are the key properties of 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one?
5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 376.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-[(Z)-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136689056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).