4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one

C20H18ClN5O4S — CID 54582929

IUPAC4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O4S/c1-2-24-18(22-23-20(24)31-12-13-3-5-14(21)6-4-13)10-25-16-9-15(26(28)29)7-8-17(16)30-11-19(25)27/h3-9H,2,10-12H2,1H3
InChIKeyYIAFOAVSDIKDMZ-UHFFFAOYSA-N
MW459.92 g/mol
LogP4.08
Rot. Bonds7

About 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one

4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 54582929) has the molecular formula C20H18ClN5O4S and a molecular weight of 459.92 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID54582929
Molecular FormulaC20H18ClN5O4S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC Name4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCCn1c(CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN5O4S/c1-2-24-18(22-23-20(24)31-12-13-3-5-14(21)6-4-13)10-25-16-9-15(26(28)29)7-8-17(16)30-11-19(25)27/h3-9H,2,10-12H2,1H3
InChIKeyYIAFOAVSDIKDMZ-UHFFFAOYSA-N
XLogP4.08
TPSA103.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one (CID 54582929) is 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one is CCn1c(CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is YIAFOAVSDIKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4S/c1-2-24-18(22-23-20(24)31-12-13-3-5-14(21)6-4-13)10-25-16-9-15(26(28)29)7-8-17(16)30-11-19(25)27/h3-9H,2,10-12H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one?
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 459.92 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 54582929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).