5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole

C14H18N6O — CID 162633006

IUPAC5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole
SMILESC1CN(c2noc(C3CC3)n2)CCn2nc(C3CC3)nc21
InChIInChI=1S/C14H18N6O/c1-2-9(1)12-15-11-5-6-19(7-8-20(11)17-12)14-16-13(21-18-14)10-3-4-10/h9-10H,1-8H2
InChIKeyJQKNPUTYGBCKDD-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.48
Rot. Bonds3

About 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole

5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole (PubChem CID 162633006) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole
PubChem CID162633006
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole
SMILESC1CN(c2noc(C3CC3)n2)CCn2nc(C3CC3)nc21
InChIInChI=1S/C14H18N6O/c1-2-9(1)12-15-11-5-6-19(7-8-20(11)17-12)14-16-13(21-18-14)10-3-4-10/h9-10H,1-8H2
InChIKeyJQKNPUTYGBCKDD-UHFFFAOYSA-N
XLogP1.48
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole (CID 162633006) is 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole is C1CN(c2noc(C3CC3)n2)CCn2nc(C3CC3)nc21.
What is the InChIKey of 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole?
The InChIKey is JQKNPUTYGBCKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-2-9(1)12-15-11-5-6-19(7-8-20(11)17-12)14-16-13(21-18-14)10-3-4-10/h9-10H,1-8H2.
What are the key properties of 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole?
5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole has a molecular weight of 286.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 162633006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).