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

C21H20N6OS — CID 8981334

IUPAC4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H20N6OS/c1-28-19-9-7-16(8-10-19)11-20-24-25-21(29)27(20)23-13-18-12-22-26(15-18)14-17-5-3-2-4-6-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,29)/b23-13-
InChIKeyAHPLZYATAKJFMC-QRVIBDJDSA-N
MW404.50 g/mol
LogP3.67
Rot. Bonds7

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

4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 8981334) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID8981334
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H20N6OS/c1-28-19-9-7-16(8-10-19)11-20-24-25-21(29)27(20)23-13-18-12-22-26(15-18)14-17-5-3-2-4-6-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,29)/b23-13-
InChIKeyAHPLZYATAKJFMC-QRVIBDJDSA-N
XLogP3.67
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.67
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

4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 8984191
4-[(Z)-(4-anilinophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9045118
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243661
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 34883305
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
3-benzyl-4-(benzylideneamino)-1H-1,2,4-triazole-5-thione
CID 23775460
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
3-benzyl-4-[(4-chlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 155387842
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
3-benzyl-4-[(Z)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520103

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 8981334) is 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2/N=C\c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AHPLZYATAKJFMC-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-28-19-9-7-16(8-10-19)11-20-24-25-21(29)27(20)23-13-18-12-22-26(15-18)14-17-5-3-2-4-6-17/h2-10,12-13,15H,11,14H2,1H3,(H,25,29)/b23-13-.
What are the key properties of 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 404.50 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).