N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

C17H25N5O2 — CID 42344825

IUPACN-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1nnc2n1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C17H25N5O2/c1-13(2)17(23)18-6-3-15-19-20-16-4-7-21(8-9-22(15)16)11-14-5-10-24-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,18,23)
InChIKeyQUKAFAXLUDBSQK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.24
Rot. Bonds6

About N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 42344825) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
PubChem CID42344825
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC NameN-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1nnc2n1CCN(Cc1ccoc1)CC2
InChIInChI=1S/C17H25N5O2/c1-13(2)17(23)18-6-3-15-19-20-16-4-7-21(8-9-22(15)16)11-14-5-10-24-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,18,23)
InChIKeyQUKAFAXLUDBSQK-UHFFFAOYSA-N
XLogP1.24
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (CID 42344825) is N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCc1nnc2n1CCN(Cc1ccoc1)CC2.
What is the InChIKey of N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is QUKAFAXLUDBSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-13(2)17(23)18-6-3-15-19-20-16-4-7-21(8-9-22(15)16)11-14-5-10-24-12-14/h5,10,12-13H,3-4,6-9,11H2,1-2H3,(H,18,23).
What are the key properties of N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?
N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 331.42 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 42344825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).