6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one

C18H13N5O3S — CID 2634224

IUPAC6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3n[nH]c4nc5ccccc5n34)cc2N1
InChIInChI=1S/C18H13N5O3S/c24-14(10-5-6-15-12(7-10)19-16(25)8-26-15)9-27-18-22-21-17-20-11-3-1-2-4-13(11)23(17)18/h1-7H,8-9H2,(H,19,25)(H,20,21)
InChIKeyFLCJCPUGWSHLFI-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.52
Rot. Bonds4

About 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one

6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 2634224) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID2634224
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)CSc3n[nH]c4nc5ccccc5n34)cc2N1
InChIInChI=1S/C18H13N5O3S/c24-14(10-5-6-15-12(7-10)19-16(25)8-26-15)9-27-18-22-21-17-20-11-3-1-2-4-13(11)23(17)18/h1-7H,8-9H2,(H,19,25)(H,20,21)
InChIKeyFLCJCPUGWSHLFI-UHFFFAOYSA-N
XLogP2.52
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-difluorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 2617590
6-(2-quinolin-2-ylsulfanylacetyl)-4H-1,4-benzoxazin-3-one
CID 7755416
1-(2,3-dihydro-1H-inden-5-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)ethanone
CID 7159180
6-[2-[3-(3,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4H-1,4-benzoxazin-3-one
CID 2127157
6-[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 4817943
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836421
6-[2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2108759
4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)benzamide
CID 25329317
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(benzotriazol-1-yl)acetate
CID 4104850
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one (CID 2634224) is 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)CSc3n[nH]c4nc5ccccc5n34)cc2N1.
What is the InChIKey of 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FLCJCPUGWSHLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-14(10-5-6-15-12(7-10)19-16(25)8-26-15)9-27-18-22-21-17-20-11-3-1-2-4-13(11)23(17)18/h1-7H,8-9H2,(H,19,25)(H,20,21).
What are the key properties of 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2634224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).