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

C13H16N4O2 — CID 91910718

IUPACN-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESCc1nnc2n1CCC(NC(=O)c1ccoc1)CC2
InChIInChI=1S/C13H16N4O2/c1-9-15-16-12-3-2-11(4-6-17(9)12)14-13(18)10-5-7-19-8-10/h5,7-8,11H,2-4,6H2,1H3,(H,14,18)
InChIKeyYNZJPJNIMHCNSJ-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.31
Rot. Bonds2

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

N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (PubChem CID 91910718) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
PubChem CID91910718
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESCc1nnc2n1CCC(NC(=O)c1ccoc1)CC2
InChIInChI=1S/C13H16N4O2/c1-9-15-16-12-3-2-11(4-6-17(9)12)14-13(18)10-5-7-19-8-10/h5,7-8,11H,2-4,6H2,1H3,(H,14,18)
InChIKeyYNZJPJNIMHCNSJ-UHFFFAOYSA-N
XLogP1.31
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The IUPAC name of N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (CID 91910718) is N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide.
What is the SMILES notation for N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The canonical SMILES for N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is Cc1nnc2n1CCC(NC(=O)c1ccoc1)CC2.
What is the InChIKey of N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The InChIKey is YNZJPJNIMHCNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-9-15-16-12-3-2-11(4-6-17(9)12)14-13(18)10-5-7-19-8-10/h5,7-8,11H,2-4,6H2,1H3,(H,14,18).
What are the key properties of N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide has a molecular weight of 260.30 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is sourced from PubChem (CID 91910718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).