2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C12H16N6O2 — CID 110197882

IUPAC2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1ccnc1C(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C12H16N6O2/c1-15-6-4-13-10(15)11(19)17-5-3-9-14-16(2)12(20)18(9)8-7-17/h4,6H,3,5,7-8H2,1-2H3
InChIKeyKHQFWZGDAFMHTN-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.99
Rot. Bonds1

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

2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197882) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197882
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESCn1ccnc1C(=O)N1CCc2nn(C)c(=O)n2CC1
InChIInChI=1S/C12H16N6O2/c1-15-6-4-13-10(15)11(19)17-5-3-9-14-16(2)12(20)18(9)8-7-17/h4,6H,3,5,7-8H2,1-2H3
InChIKeyKHQFWZGDAFMHTN-UHFFFAOYSA-N
XLogP-0.99
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197882) is 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is Cn1ccnc1C(=O)N1CCc2nn(C)c(=O)n2CC1.
What is the InChIKey of 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is KHQFWZGDAFMHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-15-6-4-13-10(15)11(19)17-5-3-9-14-16(2)12(20)18(9)8-7-17/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 276.30 g/mol, XLogP of -0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(1-methylimidazole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).