N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

C16H19N5O2 — CID 74232653

IUPACN-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCCCn2nnc3ccccc32)on1
InChIInChI=1S/C16H19N5O2/c1-11(2)13-10-15(23-19-13)16(22)17-8-5-9-21-14-7-4-3-6-12(14)18-20-21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,22)
InChIKeyZQSPPHCSETYVNW-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.36
Rot. Bonds6

About N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 74232653) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
PubChem CID74232653
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCCCn2nnc3ccccc32)on1
InChIInChI=1S/C16H19N5O2/c1-11(2)13-10-15(23-19-13)16(22)17-8-5-9-21-14-7-4-3-6-12(14)18-20-21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,22)
InChIKeyZQSPPHCSETYVNW-UHFFFAOYSA-N
XLogP2.36
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-indol-1-ylpropyl)-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 70782360
N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 70752560
N-[3-(benzotriazol-1-yl)propyl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 56914464
N-[3-(2,6-dimethylphenoxy)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 86948250
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-1,2-oxazole-5-carboxamide
CID 46519962
N-[2-(1-methylbenzimidazol-2-yl)ethyl]-3-[(1R)-1-phenylethyl]-1,2-oxazole-5-carboxamide
CID 42479573
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N-[3-(benzotriazol-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74546278
silver 1-octylbenzotriazole
CID 19818350
1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 72920930
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385
2-(2-aminoethoxy)-N-[3-(benzotriazol-1-yl)propyl]-5-fluorobenzamide
CID 119073637

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 74232653) is N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is CC(C)c1cc(C(=O)NCCCn2nnc3ccccc32)on1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The InChIKey is ZQSPPHCSETYVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11(2)13-10-15(23-19-13)16(22)17-8-5-9-21-14-7-4-3-6-12(14)18-20-21/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,22).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 74232653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).