5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole

C13H16N4O — CID 115311521

IUPAC5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCNc3ccccc32)no1
InChIInChI=1S/C13H16N4O/c1-10-15-13(16-18-10)9-17-8-4-7-14-11-5-2-3-6-12(11)17/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyRTPVAHDTANOJPZ-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.20
Rot. Bonds2

About 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole

5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole (PubChem CID 115311521) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole
PubChem CID115311521
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole
SMILESCc1nc(CN2CCCNc3ccccc32)no1
InChIInChI=1S/C13H16N4O/c1-10-15-13(16-18-10)9-17-8-4-7-14-11-5-2-3-6-12(11)17/h2-3,5-6,14H,4,7-9H2,1H3
InChIKeyRTPVAHDTANOJPZ-UHFFFAOYSA-N
XLogP2.20
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole (CID 115311521) is 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole is Cc1nc(CN2CCCNc3ccccc32)no1.
What is the InChIKey of 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is RTPVAHDTANOJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-10-15-13(16-18-10)9-17-8-4-7-14-11-5-2-3-6-12(11)17/h2-3,5-6,14H,4,7-9H2,1H3.
What are the key properties of 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole?
5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 244.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 115311521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).