1-(benzotriazol-1-yl)propyl furan-2-carboxylate

C14H13N3O3 — CID 3296414

IUPAC1-(benzotriazol-1-yl)propyl furan-2-carboxylate
SMILESCCC(OC(=O)c1ccco1)n1nnc2ccccc21
InChIInChI=1S/C14H13N3O3/c1-2-13(20-14(18)12-8-5-9-19-12)17-11-7-4-3-6-10(11)15-16-17/h3-9,13H,2H2,1H3
InChIKeyMYFXDQDKAVKNEI-UHFFFAOYSA-N
MW271.28 g/mol
LogP2.79
Rot. Bonds4

About 1-(benzotriazol-1-yl)propyl furan-2-carboxylate

1-(benzotriazol-1-yl)propyl furan-2-carboxylate (PubChem CID 3296414) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)propyl furan-2-carboxylate.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)propyl furan-2-carboxylate
PubChem CID3296414
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name1-(benzotriazol-1-yl)propyl furan-2-carboxylate
SMILESCCC(OC(=O)c1ccco1)n1nnc2ccccc21
InChIInChI=1S/C14H13N3O3/c1-2-13(20-14(18)12-8-5-9-19-12)17-11-7-4-3-6-10(11)15-16-17/h3-9,13H,2H2,1H3
InChIKeyMYFXDQDKAVKNEI-UHFFFAOYSA-N
XLogP2.79
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)propyl furan-2-carboxylate?
The IUPAC name of 1-(benzotriazol-1-yl)propyl furan-2-carboxylate (CID 3296414) is 1-(benzotriazol-1-yl)propyl furan-2-carboxylate.
What is the SMILES notation for 1-(benzotriazol-1-yl)propyl furan-2-carboxylate?
The canonical SMILES for 1-(benzotriazol-1-yl)propyl furan-2-carboxylate is CCC(OC(=O)c1ccco1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)propyl furan-2-carboxylate?
The InChIKey is MYFXDQDKAVKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-2-13(20-14(18)12-8-5-9-19-12)17-11-7-4-3-6-10(11)15-16-17/h3-9,13H,2H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)propyl furan-2-carboxylate?
1-(benzotriazol-1-yl)propyl furan-2-carboxylate has a molecular weight of 271.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)propyl furan-2-carboxylate is sourced from PubChem (CID 3296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).