3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

C17H22N6O4S — CID 86964799

IUPAC3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)n1c(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)nnc1N(C)C
InChIInChI=1S/C17H22N6O4S/c1-11(2)22-15(20(3)4)18-19-16(22)28-9-5-8-21-13-10-12(23(25)26)6-7-14(13)27-17(21)24/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeySTRKXANVIILONJ-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.92
Rot. Bonds8

About 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 86964799) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID86964799
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)n1c(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)nnc1N(C)C
InChIInChI=1S/C17H22N6O4S/c1-11(2)22-15(20(3)4)18-19-16(22)28-9-5-8-21-13-10-12(23(25)26)6-7-14(13)27-17(21)24/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeySTRKXANVIILONJ-UHFFFAOYSA-N
XLogP2.92
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964738
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964795
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964683
3-[3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964702
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
5-nitro-3-[3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,3-benzoxazol-2-one
CID 86964700
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
5-nitro-3-[3-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propyl]-1,3-benzoxazol-2-one
CID 86964703
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (CID 86964799) is 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is CC(C)n1c(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)nnc1N(C)C.
What is the InChIKey of 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is STRKXANVIILONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-11(2)22-15(20(3)4)18-19-16(22)28-9-5-8-21-13-10-12(23(25)26)6-7-14(13)27-17(21)24/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 406.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).