3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole

C13H12N6O — CID 167174906

IUPAC3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
SMILESc1cc2c(ncc3[nH]c(C4N=C(C5CC5)NO4)nc32)[nH]1
InChIInChI=1S/C13H12N6O/c1-2-6(1)10-18-13(20-19-10)12-16-8-5-15-11-7(3-4-14-11)9(8)17-12/h3-6,13H,1-2H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyKZODEMLNFOTNRL-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.78
Rot. Bonds2

About 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole

3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole (PubChem CID 167174906) has the molecular formula C13H12N6O and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
PubChem CID167174906
Molecular FormulaC13H12N6O
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole
SMILESc1cc2c(ncc3[nH]c(C4N=C(C5CC5)NO4)nc32)[nH]1
InChIInChI=1S/C13H12N6O/c1-2-6(1)10-18-13(20-19-10)12-16-8-5-15-11-7(3-4-14-11)9(8)17-12/h3-6,13H,1-2H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyKZODEMLNFOTNRL-UHFFFAOYSA-N
XLogP1.78
TPSA90.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole (CID 167174906) is 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole is c1cc2c(ncc3[nH]c(C4N=C(C5CC5)NO4)nc32)[nH]1.
What is the InChIKey of 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole?
The InChIKey is KZODEMLNFOTNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O/c1-2-6(1)10-18-13(20-19-10)12-16-8-5-15-11-7(3-4-14-11)9(8)17-12/h3-6,13H,1-2H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole?
3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole has a molecular weight of 268.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)-2,5-dihydro-1,2,4-oxadiazole is sourced from PubChem (CID 167174906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).