4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C18H14ClN5O2S — CID 35971169

IUPAC4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc2N1
InChIInChI=1S/C18H14ClN5O2S/c19-12-7-5-11(6-8-12)17-21-18(23-22-17)27-10-16(26)24-9-15(25)20-13-3-1-2-4-14(13)24/h1-8H,9-10H2,(H,20,25)(H,21,22,23)
InChIKeyWVQHYZPPSWRBOS-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.20
Rot. Bonds4

About 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 35971169) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID35971169
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc2N1
InChIInChI=1S/C18H14ClN5O2S/c19-12-7-5-11(6-8-12)17-21-18(23-22-17)27-10-16(26)24-9-15(25)20-13-3-1-2-4-14(13)24/h1-8H,9-10H2,(H,20,25)(H,21,22,23)
InChIKeyWVQHYZPPSWRBOS-UHFFFAOYSA-N
XLogP3.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 35971169) is 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)c2ccccc2N1.
What is the InChIKey of 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is WVQHYZPPSWRBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c19-12-7-5-11(6-8-12)17-21-18(23-22-17)27-10-16(26)24-9-15(25)20-13-3-1-2-4-14(13)24/h1-8H,9-10H2,(H,20,25)(H,21,22,23).
What are the key properties of 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 399.86 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 35971169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).