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

C16H17N5O — CID 162631333

IUPAC2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCc4nc(C5CC5)nn4CC3)nc2c1
InChIInChI=1S/C16H17N5O/c1-2-4-13-12(3-1)17-16(22-13)20-8-7-14-18-15(11-5-6-11)19-21(14)10-9-20/h1-4,11H,5-10H2
InChIKeyMUZPHUKCTNWFGA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.36
Rot. Bonds2

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

2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole (PubChem CID 162631333) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole
PubChem CID162631333
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole
SMILESc1ccc2oc(N3CCc4nc(C5CC5)nn4CC3)nc2c1
InChIInChI=1S/C16H17N5O/c1-2-4-13-12(3-1)17-16(22-13)20-8-7-14-18-15(11-5-6-11)19-21(14)10-9-20/h1-4,11H,5-10H2
InChIKeyMUZPHUKCTNWFGA-UHFFFAOYSA-N
XLogP2.36
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-cyclopropyl-7-(1-phenyltetrazol-5-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162632629
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
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
2-[4-(thian-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 91840493
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1,3-benzoxazole
CID 154838652
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
2-(4-phenoxypiperidin-1-yl)-1,3-benzoxazole
CID 155569925
1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole?
The IUPAC name of 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole (CID 162631333) is 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole is c1ccc2oc(N3CCc4nc(C5CC5)nn4CC3)nc2c1.
What is the InChIKey of 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole?
The InChIKey is MUZPHUKCTNWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-2-4-13-12(3-1)17-16(22-13)20-8-7-14-18-15(11-5-6-11)19-21(14)10-9-20/h1-4,11H,5-10H2.
What are the key properties of 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole?
2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole has a molecular weight of 295.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-1,3-benzoxazole is sourced from PubChem (CID 162631333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).