3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide

C15H15N5OS — CID 742351

IUPAC3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
SMILESCC(=NNC(=O)CCn1nnc2ccccc21)c1cccs1
InChIInChI=1S/C15H15N5OS/c1-11(14-7-4-10-22-14)16-18-15(21)8-9-20-13-6-3-2-5-12(13)17-19-20/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyLAEAICIHMHJQSL-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.42
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide

3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide (PubChem CID 742351) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
PubChem CID742351
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
SMILESCC(=NNC(=O)CCn1nnc2ccccc21)c1cccs1
InChIInChI=1S/C15H15N5OS/c1-11(14-7-4-10-22-14)16-18-15(21)8-9-20-13-6-3-2-5-12(13)17-19-20/h2-7,10H,8-9H2,1H3,(H,18,21)
InChIKeyLAEAICIHMHJQSL-UHFFFAOYSA-N
XLogP2.42
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzotriazol-1-yl)-N-[1-(2-hydroxyphenyl)ethylideneamino]propanamide
CID 949797
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345
N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
N-[3-[3-(benzotriazol-1-yl)propanoylamino]-4-methylphenyl]thiophene-2-carboxamide
CID 23800699
2-(2-methylbenzimidazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 781499
2-(benzotriazol-1-yl)-N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]acetamide
CID 6165268
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
3-phenylsulfanyl-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 3828723
2-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 6116253
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
N-(1-thiophen-2-ylethylideneamino)octanamide
CID 2841814
N-[(E)-1-thiophen-2-ylethylideneamino]nonanamide
CID 6307256

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide (CID 742351) is 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide is CC(=NNC(=O)CCn1nnc2ccccc21)c1cccs1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide?
The InChIKey is LAEAICIHMHJQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-11(14-7-4-10-22-14)16-18-15(21)8-9-20-13-6-3-2-5-12(13)17-19-20/h2-7,10H,8-9H2,1H3,(H,18,21).
What are the key properties of 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide?
3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide has a molecular weight of 313.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide is sourced from PubChem (CID 742351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).