N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide

C13H10N6OS — CID 3003095

IUPACN-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
SMILESO=C(Nn1c(-c2ccccc2)n[nH]c1=S)c1cnccn1
InChIInChI=1S/C13H10N6OS/c20-12(10-8-14-6-7-15-10)18-19-11(16-17-13(19)21)9-4-2-1-3-5-9/h1-8H,(H,17,21)(H,18,20)
InChIKeyLIHLVHDJJZFGMZ-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.78
Rot. Bonds3

About N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide

N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide (PubChem CID 3003095) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
PubChem CID3003095
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC NameN-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
SMILESO=C(Nn1c(-c2ccccc2)n[nH]c1=S)c1cnccn1
InChIInChI=1S/C13H10N6OS/c20-12(10-8-14-6-7-15-10)18-19-11(16-17-13(19)21)9-4-2-1-3-5-9/h1-8H,(H,17,21)(H,18,20)
InChIKeyLIHLVHDJJZFGMZ-UHFFFAOYSA-N
XLogP1.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide?
The IUPAC name of N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide (CID 3003095) is N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide is O=C(Nn1c(-c2ccccc2)n[nH]c1=S)c1cnccn1.
What is the InChIKey of N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide?
The InChIKey is LIHLVHDJJZFGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c20-12(10-8-14-6-7-15-10)18-19-11(16-17-13(19)21)9-4-2-1-3-5-9/h1-8H,(H,17,21)(H,18,20).
What are the key properties of N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide?
N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 298.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 3003095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).