N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide

C9H15N5O — CID 56714737

IUPACN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide
SMILESCC(=O)NCc1nnc2n1CCNCC2
InChIInChI=1S/C9H15N5O/c1-7(15)11-6-9-13-12-8-2-3-10-4-5-14(8)9/h10H,2-6H2,1H3,(H,11,15)
InChIKeyBITMAVDGIMDTFR-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.94
Rot. Bonds2

About N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide

N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide (PubChem CID 56714737) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide
PubChem CID56714737
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC NameN-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide
SMILESCC(=O)NCc1nnc2n1CCNCC2
InChIInChI=1S/C9H15N5O/c1-7(15)11-6-9-13-12-8-2-3-10-4-5-14(8)9/h10H,2-6H2,1H3,(H,11,15)
InChIKeyBITMAVDGIMDTFR-UHFFFAOYSA-N
XLogP-0.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
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-d][1,4]diazepin-3-ylmethyl)acetamide?
The IUPAC name of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide (CID 56714737) is N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide?
The canonical SMILES for N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide is CC(=O)NCc1nnc2n1CCNCC2.
What is the InChIKey of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide?
The InChIKey is BITMAVDGIMDTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-7(15)11-6-9-13-12-8-2-3-10-4-5-14(8)9/h10H,2-6H2,1H3,(H,11,15).
What are the key properties of N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide?
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)acetamide has a molecular weight of 209.25 g/mol, XLogP of -0.94, 2 rotatable bonds, 2 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-d][1,4]diazepin-3-ylmethyl)acetamide is sourced from PubChem (CID 56714737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).