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

C14H18N4O3 — CID 91910905

IUPAC2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESCc1occc1C(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H18N4O3/c1-9-11(6-8-21-9)13(19)15-10-3-4-12-16-17(2)14(20)18(12)7-5-10/h6,8,10H,3-5,7H2,1-2H3,(H,15,19)
InChIKeyYVHWAHNPSCVWLS-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.62
Rot. Bonds2

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

2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (PubChem CID 91910905) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
PubChem CID91910905
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide
SMILESCc1occc1C(=O)NC1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C14H18N4O3/c1-9-11(6-8-21-9)13(19)15-10-3-4-12-16-17(2)14(20)18(12)7-5-10/h6,8,10H,3-5,7H2,1-2H3,(H,15,19)
InChIKeyYVHWAHNPSCVWLS-UHFFFAOYSA-N
XLogP0.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The IUPAC name of 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide (CID 91910905) is 2-methyl-N-(2-methyl-3-oxo-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 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is Cc1occc1C(=O)NC1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
The InChIKey is YVHWAHNPSCVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9-11(6-8-21-9)13(19)15-10-3-4-12-16-17(2)14(20)18(12)7-5-10/h6,8,10H,3-5,7H2,1-2H3,(H,15,19).
What are the key properties of 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide?
2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)furan-3-carboxamide is sourced from PubChem (CID 91910905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).