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

C9H14N4O — CID 23382219

IUPAC3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
SMILESCc1nnc2n1C(C)C(=O)N(C)CC2
InChIInChI=1S/C9H14N4O/c1-6-9(14)12(3)5-4-8-11-10-7(2)13(6)8/h6H,4-5H2,1-3H3
InChIKeyAFXRDKSMVAUPRL-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.16
Rot. Bonds

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

3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one (PubChem CID 23382219) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one.

Molecular Properties

Compound Name3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
PubChem CID23382219
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
SMILESCc1nnc2n1C(C)C(=O)N(C)CC2
InChIInChI=1S/C9H14N4O/c1-6-9(14)12(3)5-4-8-11-10-7(2)13(6)8/h6H,4-5H2,1-3H3
InChIKeyAFXRDKSMVAUPRL-UHFFFAOYSA-N
XLogP0.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one?
The IUPAC name of 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one (CID 23382219) is 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one.
What is the SMILES notation for 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one?
The canonical SMILES for 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one is Cc1nnc2n1C(C)C(=O)N(C)CC2.
What is the InChIKey of 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one?
The InChIKey is AFXRDKSMVAUPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-6-9(14)12(3)5-4-8-11-10-7(2)13(6)8/h6H,4-5H2,1-3H3.
What are the key properties of 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one?
3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one has a molecular weight of 194.24 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one is sourced from PubChem (CID 23382219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).