4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C17H14N6S2 — CID 2815099

IUPAC4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)cc1C=Nn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H14N6S2/c1-12-13(11-22(21-12)14-6-3-2-4-7-14)10-18-23-16(19-20-17(23)24)15-8-5-9-25-15/h2-11H,1H3,(H,20,24)
InChIKeyWHIPBRMXUDTUDU-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.05
Rot. Bonds4

About 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2815099) has the molecular formula C17H14N6S2 and a molecular weight of 366.48 g/mol. Its IUPAC name is 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID2815099
Molecular FormulaC17H14N6S2
Molecular Weight366.48 g/mol
Exact Mass366.07
IUPAC Name4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCc1nn(-c2ccccc2)cc1C=Nn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H14N6S2/c1-12-13(11-22(21-12)14-6-3-2-4-7-14)10-18-23-16(19-20-17(23)24)15-8-5-9-25-15/h2-11H,1H3,(H,20,24)
InChIKeyWHIPBRMXUDTUDU-UHFFFAOYSA-N
XLogP4.05
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 2815099) is 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is Cc1nn(-c2ccccc2)cc1C=Nn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WHIPBRMXUDTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6S2/c1-12-13(11-22(21-12)14-6-3-2-4-7-14)10-18-23-16(19-20-17(23)24)15-8-5-9-25-15/h2-11H,1H3,(H,20,24).
What are the key properties of 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 366.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2815099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).