3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide

C22H19N5O4S — CID 42809835

IUPAC3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCC(C)Oc1nc(-c2cccs2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C22H19N5O4S/c1-14(2)31-22-24-20(19-7-4-12-32-19)26(25-22)17-10-8-16(9-11-17)23-21(28)15-5-3-6-18(13-15)27(29)30/h3-14H,1-2H3,(H,23,28)
InChIKeyUSUMCMYDQLAZJY-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.94
Rot. Bonds7

About 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide

3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide (PubChem CID 42809835) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide
PubChem CID42809835
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide
SMILESCC(C)Oc1nc(-c2cccs2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C22H19N5O4S/c1-14(2)31-22-24-20(19-7-4-12-32-19)26(25-22)17-10-8-16(9-11-17)23-21(28)15-5-3-6-18(13-15)27(29)30/h3-14H,1-2H3,(H,23,28)
InChIKeyUSUMCMYDQLAZJY-UHFFFAOYSA-N
XLogP4.94
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
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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Related Compounds

N-[4-[3-ethoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 1029256
N-[4-[5-(4-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 1026778
N-[3-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 46134061
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
4-chloro-N-[4-[5-(3-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665161
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837
3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456334
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide (CID 42809835) is 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide is CC(C)Oc1nc(-c2cccs2)n(-c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide?
The InChIKey is USUMCMYDQLAZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-14(2)31-22-24-20(19-7-4-12-32-19)26(25-22)17-10-8-16(9-11-17)23-21(28)15-5-3-6-18(13-15)27(29)30/h3-14H,1-2H3,(H,23,28).
What are the key properties of 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide?
3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide has a molecular weight of 449.49 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 42809835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).