3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

C19H19N5O4S2 — CID 86964795

IUPAC3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCc1nnc(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1CCc1cccs1
InChIInChI=1S/C19H19N5O4S2/c1-13-20-21-18(22(13)9-7-15-4-2-10-29-15)30-11-3-8-23-16-12-14(24(26)27)5-6-17(16)28-19(23)25/h2,4-6,10,12H,3,7-9,11H2,1H3
InChIKeyLPGSJGIBFACVBO-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.89
Rot. Bonds9

About 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one

3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 86964795) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID86964795
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCc1nnc(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1CCc1cccs1
InChIInChI=1S/C19H19N5O4S2/c1-13-20-21-18(22(13)9-7-15-4-2-10-29-15)30-11-3-8-23-16-12-14(24(26)27)5-6-17(16)28-19(23)25/h2,4-6,10,12H,3,7-9,11H2,1H3
InChIKeyLPGSJGIBFACVBO-UHFFFAOYSA-N
XLogP3.89
TPSA108.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.89
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

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-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799
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
4-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931425
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-[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
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
CID 86964787

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 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) is 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is Cc1nnc(SCCCn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1CCc1cccs1.
What is the InChIKey of 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is LPGSJGIBFACVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-13-20-21-18(22(13)9-7-15-4-2-10-29-15)30-11-3-8-23-16-12-14(24(26)27)5-6-17(16)28-19(23)25/h2,4-6,10,12H,3,7-9,11H2,1H3.
What are the key properties of 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one?
3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 445.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-methyl-4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).