6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C16H10Cl2N4O3S — CID 7878668

IUPAC6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnc4c(Cl)cc(Cl)cn34)cc2N1
InChIInChI=1S/C16H10Cl2N4O3S/c17-9-4-10(18)15-20-21-16(22(15)5-9)26-7-12(23)8-1-2-13-11(3-8)19-14(24)6-25-13/h1-5H,6-7H2,(H,19,24)
InChIKeyVXBJRFIYBUJNCZ-UHFFFAOYSA-N
MW409.25 g/mol
LogP3.34
Rot. Bonds4

About 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 7878668) has the molecular formula C16H10Cl2N4O3S and a molecular weight of 409.25 g/mol. Its IUPAC name is 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID7878668
Molecular FormulaC16H10Cl2N4O3S
Molecular Weight409.25 g/mol
Exact Mass407.99
IUPAC Name6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3nnc4c(Cl)cc(Cl)cn34)cc2N1
InChIInChI=1S/C16H10Cl2N4O3S/c17-9-4-10(18)15-20-21-16(22(15)5-9)26-7-12(23)8-1-2-13-11(3-8)19-14(24)6-25-13/h1-5H,6-7H2,(H,19,24)
InChIKeyVXBJRFIYBUJNCZ-UHFFFAOYSA-N
XLogP3.34
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
CID 29180949
6-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2653212
6-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2661098
6-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
CID 4826585
6-[2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4822893
6-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 43815973
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
6-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2338818
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
6-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 24522668
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2108759
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 7878668) is 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3nnc4c(Cl)cc(Cl)cn34)cc2N1.
What is the InChIKey of 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VXBJRFIYBUJNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O3S/c17-9-4-10(18)15-20-21-16(22(15)5-9)26-7-12(23)8-1-2-13-11(3-8)19-14(24)6-25-13/h1-5H,6-7H2,(H,19,24).
What are the key properties of 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 409.25 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).