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

C14H13N5OS — CID 742345

IUPAC3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
SMILESO=C(CCn1nnc2ccccc21)NN=Cc1cccs1
InChIInChI=1S/C14H13N5OS/c20-14(17-15-10-11-4-3-9-21-11)7-8-19-13-6-2-1-5-12(13)16-18-19/h1-6,9-10H,7-8H2,(H,17,20)
InChIKeyQUWFMVMJQABVSE-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.03
Rot. Bonds5

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

3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide (PubChem CID 742345) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
PubChem CID742345
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
SMILESO=C(CCn1nnc2ccccc21)NN=Cc1cccs1
InChIInChI=1S/C14H13N5OS/c20-14(17-15-10-11-4-3-9-21-11)7-8-19-13-6-2-1-5-12(13)16-18-19/h1-6,9-10H,7-8H2,(H,17,20)
InChIKeyQUWFMVMJQABVSE-UHFFFAOYSA-N
XLogP2.03
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.03
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'}

Analyze 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
3-(benzotriazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)propanamide
CID 742351
3-(benzotriazol-1-yl)-N-(pyridin-3-ylmethylideneamino)propanamide
CID 742331
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
3-(benzotriazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135635859
3-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]propanamide
CID 5423366
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
3-(benzotriazol-1-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
CID 135659012
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide (CID 742345) is 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide is O=C(CCn1nnc2ccccc21)NN=Cc1cccs1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide?
The InChIKey is QUWFMVMJQABVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5OS/c20-14(17-15-10-11-4-3-9-21-11)7-8-19-13-6-2-1-5-12(13)16-18-19/h1-6,9-10H,7-8H2,(H,17,20).
What are the key properties of 3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide?
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide has a molecular weight of 299.36 g/mol, XLogP of 2.03, 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-(thiophen-2-ylmethylideneamino)propanamide is sourced from PubChem (CID 742345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).