3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C12H12N6S2 — CID 6860689

IUPAC3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1
InChIInChI=1S/C12H12N6S2/c1-7-3-4-20-10(7)6-13-18-11(16-17-12(18)19)9-5-8(2)14-15-9/h3-6H,1-2H3,(H,14,15)(H,17,19)/b13-6+
InChIKeyPJCWBMDCWGHWDJ-AWNIVKPZSA-N
MW304.40 g/mol
LogP2.89
Rot. Bonds3

About 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6860689) has the molecular formula C12H12N6S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6860689
Molecular FormulaC12H12N6S2
Molecular Weight304.40 g/mol
Exact Mass304.06
IUPAC Name3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1
InChIInChI=1S/C12H12N6S2/c1-7-3-4-20-10(7)6-13-18-11(16-17-12(18)19)9-5-8(2)14-15-9/h3-6H,1-2H3,(H,14,15)(H,17,19)/b13-6+
InChIKeyPJCWBMDCWGHWDJ-AWNIVKPZSA-N
XLogP2.89
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6860689) is 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(-c2n[nH]c(=S)n2/N=C/c2sccc2C)n[nH]1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PJCWBMDCWGHWDJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N6S2/c1-7-3-4-20-10(7)6-13-18-11(16-17-12(18)19)9-5-8(2)14-15-9/h3-6H,1-2H3,(H,14,15)(H,17,19)/b13-6+.
What are the key properties of 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 304.40 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).