3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide

C14H13N5O2 — CID 6877791

IUPAC3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1ccco1
InChIInChI=1S/C14H13N5O2/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)/b15-10+
InChIKeyPLSXOELDQYEMQQ-XNTDXEJSSA-N
MW283.29 g/mol
LogP1.56
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide (PubChem CID 6877791) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
PubChem CID6877791
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1ccco1
InChIInChI=1S/C14H13N5O2/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)/b15-10+
InChIKeyPLSXOELDQYEMQQ-XNTDXEJSSA-N
XLogP1.56
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide (CID 6877791) is 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C/c1ccco1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
The InChIKey is PLSXOELDQYEMQQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H13N5O2/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)/b15-10+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-furan-2-ylmethylideneamino]propanamide has a molecular weight of 283.29 g/mol, XLogP of 1.56, 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-[(E)-furan-2-ylmethylideneamino]propanamide is sourced from PubChem (CID 6877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).