N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide

C15H15N5O2 — CID 6022382

IUPACN-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide
SMILESC/C(Cn1nnc2ccccc21)=N/NC(=O)c1ccoc1C
InChIInChI=1S/C15H15N5O2/c1-10(16-18-15(21)12-7-8-22-11(12)2)9-20-14-6-4-3-5-13(14)17-19-20/h3-8H,9H2,1-2H3,(H,18,21)/b16-10-
InChIKeyXBCAQYQDUVESTF-YBEGLDIGSA-N
MW297.32 g/mol
LogP2.14
Rot. Bonds4

About N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide

N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 6022382) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide
PubChem CID6022382
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC NameN-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide
SMILESC/C(Cn1nnc2ccccc21)=N/NC(=O)c1ccoc1C
InChIInChI=1S/C15H15N5O2/c1-10(16-18-15(21)12-7-8-22-11(12)2)9-20-14-6-4-3-5-13(14)17-19-20/h3-8H,9H2,1-2H3,(H,18,21)/b16-10-
InChIKeyXBCAQYQDUVESTF-YBEGLDIGSA-N
XLogP2.14
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.14
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 N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide (CID 6022382) is N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide is C/C(Cn1nnc2ccccc21)=N/NC(=O)c1ccoc1C.
What is the InChIKey of N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is XBCAQYQDUVESTF-YBEGLDIGSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-10(16-18-15(21)12-7-8-22-11(12)2)9-20-14-6-4-3-5-13(14)17-19-20/h3-8H,9H2,1-2H3,(H,18,21)/b16-10-.
What are the key properties of N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide?
N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(benzotriazol-1-yl)propan-2-ylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 6022382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).