2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

C18H14BrN5O2S — CID 45105163

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1[nH]nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccccc1
InChIInChI=1S/C18H14BrN5O2S/c19-13-6-7-15-20-14(8-16(25)23(15)10-13)11-27-18-22-21-17(26)24(18)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,21,26)
InChIKeyKLEIBWGVVIWDCE-UHFFFAOYSA-N
MW444.31 g/mol
LogP2.68
Rot. Bonds5

About 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (PubChem CID 45105163) has the molecular formula C18H14BrN5O2S and a molecular weight of 444.31 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
PubChem CID45105163
Molecular FormulaC18H14BrN5O2S
Molecular Weight444.31 g/mol
Exact Mass443.01
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
SMILESO=c1[nH]nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccccc1
InChIInChI=1S/C18H14BrN5O2S/c19-13-6-7-15-20-14(8-16(25)23(15)10-13)11-27-18-22-21-17(26)24(18)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,21,26)
InChIKeyKLEIBWGVVIWDCE-UHFFFAOYSA-N
XLogP2.68
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one (CID 45105163) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is O=c1[nH]nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KLEIBWGVVIWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S/c19-13-6-7-15-20-14(8-16(25)23(15)10-13)11-27-18-22-21-17(26)24(18)9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,21,26).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one has a molecular weight of 444.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 45105163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).