N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide

C13H16N4O2 — CID 47019785

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccoc1
InChIInChI=1S/C13H16N4O2/c18-13(10-5-7-19-9-10)14-8-12-16-15-11-4-2-1-3-6-17(11)12/h5,7,9H,1-4,6,8H2,(H,14,18)
InChIKeyYNBWBGHGCDVCDX-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.53
Rot. Bonds3

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide (PubChem CID 47019785) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide
PubChem CID47019785
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)c1ccoc1
InChIInChI=1S/C13H16N4O2/c18-13(10-5-7-19-9-10)14-8-12-16-15-11-4-2-1-3-6-17(11)12/h5,7,9H,1-4,6,8H2,(H,14,18)
InChIKeyYNBWBGHGCDVCDX-UHFFFAOYSA-N
XLogP1.53
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide (CID 47019785) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide is O=C(NCc1nnc2n1CCCCC2)c1ccoc1.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide?
The InChIKey is YNBWBGHGCDVCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-13(10-5-7-19-9-10)14-8-12-16-15-11-4-2-1-3-6-17(11)12/h5,7,9H,1-4,6,8H2,(H,14,18).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)furan-3-carboxamide is sourced from PubChem (CID 47019785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).