4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C13H10BrN5S — CID 4874069

IUPAC4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2ccc(Br)s2)n2c(nc3ccccc32)N1
InChIInChI=1S/C13H10BrN5S/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18)
InChIKeyCQOKEKLHRACNDM-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.15
Rot. Bonds1

About 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 4874069) has the molecular formula C13H10BrN5S and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID4874069
Molecular FormulaC13H10BrN5S
Molecular Weight348.23 g/mol
Exact Mass346.98
IUPAC Name4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2ccc(Br)s2)n2c(nc3ccccc32)N1
InChIInChI=1S/C13H10BrN5S/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18)
InChIKeyCQOKEKLHRACNDM-UHFFFAOYSA-N
XLogP3.15
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 4874069) is 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=NC(c2ccc(Br)s2)n2c(nc3ccccc32)N1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is CQOKEKLHRACNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5S/c14-10-6-5-9(20-10)11-17-12(15)18-13-16-7-3-1-2-4-8(7)19(11)13/h1-6,11H,(H3,15,16,17,18).
What are the key properties of 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 348.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 4874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).