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

C22H22N6S — CID 4856529

IUPAC4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C22H22N6S/c1-15-9-7-8-12-19(15)21-24-25-22(29)28(21)23-13-20-16(2)26-27(17(20)3)14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyWACNLEOEHSYDDV-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.66
Rot. Bonds5

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

4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4856529) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID4856529
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1N=Cc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C22H22N6S/c1-15-9-7-8-12-19(15)21-24-25-22(29)28(21)23-13-20-16(2)26-27(17(20)3)14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,29)
InChIKeyWACNLEOEHSYDDV-UHFFFAOYSA-N
XLogP4.66
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.66
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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Related Compounds

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891709
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)methylene]amino}-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6976140
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9583943
4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860708
5-(4-tert-butylphenyl)-4-{[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]amino}-4H-1,2,4-triazole-3-thiol
CID 5351093
1-(cyclohexylmethyl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 869112
3-(2-bromophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6886764
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6888818
4-{[(E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylidene]amino}-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 6893958
[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 6899916
1-Cyclohexyl-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 599772
4-benzyl-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 3396519

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 4856529) is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1N=Cc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WACNLEOEHSYDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c1-15-9-7-8-12-19(15)21-24-25-22(29)28(21)23-13-20-16(2)26-27(17(20)3)14-18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,29).
What are the key properties of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 402.53 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4856529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).