4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C17H13ClN6O2S — CID 2610084

IUPAC4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H13ClN6O2S/c18-11-5-7-12(8-6-11)24-17(20-21-22-24)27-10-16(26)23-9-15(25)19-13-3-1-2-4-14(13)23/h1-8H,9-10H2,(H,19,25)
InChIKeyDBEWBWWSSZQQSN-UHFFFAOYSA-N
MW400.85 g/mol
LogP2.39
Rot. Bonds4

About 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2610084) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2610084
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1
InChIInChI=1S/C17H13ClN6O2S/c18-11-5-7-12(8-6-11)24-17(20-21-22-24)27-10-16(26)23-9-15(25)19-13-3-1-2-4-14(13)23/h1-8H,9-10H2,(H,19,25)
InChIKeyDBEWBWWSSZQQSN-UHFFFAOYSA-N
XLogP2.39
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
4-[2-[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2615621
4-[2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2998671
2-((1-(2-chlorophenyl)-1H-tetrazol-5-yl)thio)-N-(4-(4-methylpiperazin-1-yl)phenyl)acetamide
CID 4870439
4-[2-(1-Cyclopropyltetrazol-5-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 9361830
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2610393
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 15945292
1-[2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanylacetyl]imidazolidin-2-one
CID 7856848
2-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1026896
N-(4-chlorophenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 992154
Cambridge id 7009347
CID 1328619

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 2610084) is 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)c2ccccc2N1.
What is the InChIKey of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is DBEWBWWSSZQQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c18-11-5-7-12(8-6-11)24-17(20-21-22-24)27-10-16(26)23-9-15(25)19-13-3-1-2-4-14(13)23/h1-8H,9-10H2,(H,19,25).
What are the key properties of 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 400.85 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2610084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).