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

C17H14N6S2 — CID 6860289

IUPAC4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C17H14N6S2/c1-11-7-8-25-15(11)10-18-23-16(21-22-17(23)24)14-9-13(19-20-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,22,24)/b18-10+
InChIKeyJYXBPKCFOJNZEJ-VCHYOVAHSA-N
MW366.48 g/mol
LogP4.25
Rot. Bonds4

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

4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860289) has the molecular formula C17H14N6S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6860289
Molecular FormulaC17H14N6S2
Molecular Weight366.48 g/mol
Exact Mass366.07
IUPAC Name4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccsc1/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S
InChIInChI=1S/C17H14N6S2/c1-11-7-8-25-15(11)10-18-23-16(21-22-17(23)24)14-9-13(19-20-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,22,24)/b18-10+
InChIKeyJYXBPKCFOJNZEJ-VCHYOVAHSA-N
XLogP4.25
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.25
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 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione (CID 6860289) is 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is Cc1ccsc1/C=N/n1c(-c2cc(-c3ccccc3)n[nH]2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JYXBPKCFOJNZEJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N6S2/c1-11-7-8-25-15(11)10-18-23-16(21-22-17(23)24)14-9-13(19-20-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H,22,24)/b18-10+.
What are the key properties of 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 366.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).