3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C16H12N6S2 — CID 6869836

IUPAC3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccs1
InChIInChI=1S/C16H12N6S2/c23-16-21-20-15(22(16)17-10-12-7-4-8-24-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,21,23)/b17-10+
InChIKeyVKVKLBBLGMJVQO-LICLKQGHSA-N
MW352.45 g/mol
LogP3.94
Rot. Bonds4

About 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6869836) has the molecular formula C16H12N6S2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6869836
Molecular FormulaC16H12N6S2
Molecular Weight352.45 g/mol
Exact Mass352.06
IUPAC Name3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccs1
InChIInChI=1S/C16H12N6S2/c23-16-21-20-15(22(16)17-10-12-7-4-8-24-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,21,23)/b17-10+
InChIKeyVKVKLBBLGMJVQO-LICLKQGHSA-N
XLogP3.94
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.94
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-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 6869836) is 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1cccs1.
What is the InChIKey of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is VKVKLBBLGMJVQO-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N6S2/c23-16-21-20-15(22(16)17-10-12-7-4-8-24-12)14-9-13(18-19-14)11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,21,23)/b17-10+.
What are the key properties of 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 352.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenyl-1H-pyrazol-5-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6869836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).