3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

C15H12BrN7S — CID 2997629

IUPAC3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1
InChIInChI=1S/C15H12BrN7S/c16-13-11(19-12-5-1-2-7-22(12)13)9-24-15-21-20-14(23(15)17)10-4-3-6-18-8-10/h1-8H,9,17H2
InChIKeyOWALDIYOMMBAOY-UHFFFAOYSA-N
MW402.28 g/mol
LogP2.76
Rot. Bonds4

About 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 2997629) has the molecular formula C15H12BrN7S and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID2997629
Molecular FormulaC15H12BrN7S
Molecular Weight402.28 g/mol
Exact Mass401.01
IUPAC Name3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1
InChIInChI=1S/C15H12BrN7S/c16-13-11(19-12-5-1-2-7-22(12)13)9-24-15-21-20-14(23(15)17)10-4-3-6-18-8-10/h1-8H,9,17H2
InChIKeyOWALDIYOMMBAOY-UHFFFAOYSA-N
XLogP2.76
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 2997629) is 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Nn1c(SCc2nc3ccccn3c2Br)nnc1-c1cccnc1.
What is the InChIKey of 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is OWALDIYOMMBAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN7S/c16-13-11(19-12-5-1-2-7-22(12)13)9-24-15-21-20-14(23(15)17)10-4-3-6-18-8-10/h1-8H,9,17H2.
What are the key properties of 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 402.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromoimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2997629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).