N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide

C10H9BrN4O2S2 — CID 75440262

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H9BrN4O2S2/c11-6-2-1-5(19-6)3-4-12-8(16)7-9(17)13-10(18)15-14-7/h1-2H,3-4H2,(H,12,16)(H2,13,15,17,18)
InChIKeyVHUBKNHILIKLNW-UHFFFAOYSA-N
MW361.25 g/mol
LogP1.62
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide

N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide (PubChem CID 75440262) has the molecular formula C10H9BrN4O2S2 and a molecular weight of 361.25 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide
PubChem CID75440262
Molecular FormulaC10H9BrN4O2S2
Molecular Weight361.25 g/mol
Exact Mass359.94
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C10H9BrN4O2S2/c11-6-2-1-5(19-6)3-4-12-8(16)7-9(17)13-10(18)15-14-7/h1-2H,3-4H2,(H,12,16)(H2,13,15,17,18)
InChIKeyVHUBKNHILIKLNW-UHFFFAOYSA-N
XLogP1.62
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 114138984
N-[2-(5-bromothiophen-2-yl)ethyl]-5-(ethylamino)pyridine-2-carboxamide
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N-[2-(5-bromothiophen-2-yl)ethyl]-6-methylpyridine-3-carboxamide
CID 30389923
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
N-[2-(5-bromothiophen-2-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide (CID 75440262) is N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide is O=C(NCCc1ccc(Br)s1)c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide?
The InChIKey is VHUBKNHILIKLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2S2/c11-6-2-1-5(19-6)3-4-12-8(16)7-9(17)13-10(18)15-14-7/h1-2H,3-4H2,(H,12,16)(H2,13,15,17,18).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide has a molecular weight of 361.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 75440262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).