4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione

C19H16N6S2 — CID 9295694

IUPAC4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\n2c(=S)[nH][nH]c2=S)c1
InChIInChI=1S/C19H16N6S2/c1-13-6-5-7-14(10-13)17-15(11-20-25-18(26)21-22-19(25)27)12-24(23-17)16-8-3-2-4-9-16/h2-12H,1H3,(H,21,26)(H,22,27)/b20-11-
InChIKeyRCGVBGSAHUDKGP-JAIQZWGSSA-N
MW392.51 g/mol
LogP4.65
Rot. Bonds4

About 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione

4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione (PubChem CID 9295694) has the molecular formula C19H16N6S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
PubChem CID9295694
Molecular FormulaC19H16N6S2
Molecular Weight392.51 g/mol
Exact Mass392.09
IUPAC Name4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2/C=N\n2c(=S)[nH][nH]c2=S)c1
InChIInChI=1S/C19H16N6S2/c1-13-6-5-7-14(10-13)17-15(11-20-25-18(26)21-22-19(25)27)12-24(23-17)16-8-3-2-4-9-16/h2-12H,1H3,(H,21,26)(H,22,27)/b20-11-
InChIKeyRCGVBGSAHUDKGP-JAIQZWGSSA-N
XLogP4.65
TPSA66.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.65
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

6-amino-4-methyl-1-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridin-2-one
CID 9025043
4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295279
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
(Z)-1-[3-(3-bromophenyl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014497
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358767
6-amino-1-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylpyridin-2-one
CID 9025080
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
4-methoxy-N-[[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 3532181
5-bromo-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 6267958

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione (CID 9295694) is 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione is Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N\n2c(=S)[nH][nH]c2=S)c1.
What is the InChIKey of 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is RCGVBGSAHUDKGP-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H16N6S2/c1-13-6-5-7-14(10-13)17-15(11-20-25-18(26)21-22-19(25)27)12-24(23-17)16-8-3-2-4-9-16/h2-12H,1H3,(H,21,26)(H,22,27)/b20-11-.
What are the key properties of 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione?
4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 392.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 9295694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).