2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C7H12N4O — CID 86820548

IUPAC2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCNCC2
InChIInChI=1S/C7H12N4O/c1-10-7(12)11-5-4-8-3-2-6(11)9-10/h8H,2-5H2,1H3
InChIKeyDLPULPXLALGJHQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP-1.27
Rot. Bonds

About 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 86820548) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID86820548
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1nc2n(c1=O)CCNCC2
InChIInChI=1S/C7H12N4O/c1-10-7(12)11-5-4-8-3-2-6(11)9-10/h8H,2-5H2,1H3
InChIKeyDLPULPXLALGJHQ-UHFFFAOYSA-N
XLogP-1.27
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 86820548) is 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1nc2n(c1=O)CCNCC2.
What is the InChIKey of 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is DLPULPXLALGJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-10-7(12)11-5-4-8-3-2-6(11)9-10/h8H,2-5H2,1H3.
What are the key properties of 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 168.20 g/mol, XLogP of -1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 86820548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).