5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C24H17N9O2 — CID 134461171

IUPAC5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)nc2)o1
InChIInChI=1S/C24H17N9O2/c34-22-21(29-20(15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-22)30-24-32-31-23(35-24)16-10-11-19(26-12-16)33-14-25-13-27-33/h1-14,21H,(H,28,34)(H,30,32)
InChIKeyTYTPTOXTWNAVGQ-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.94
Rot. Bonds5

About 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461171) has the molecular formula C24H17N9O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461171
Molecular FormulaC24H17N9O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Name5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)nc2)o1
InChIInChI=1S/C24H17N9O2/c34-22-21(29-20(15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-22)30-24-32-31-23(35-24)16-10-11-19(26-12-16)33-14-25-13-27-33/h1-14,21H,(H,28,34)(H,30,32)
InChIKeyTYTPTOXTWNAVGQ-UHFFFAOYSA-N
XLogP2.94
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461171) is 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=NC1Nc1nnc(-c2ccc(-n3cncn3)nc2)o1.
What is the InChIKey of 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is TYTPTOXTWNAVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N9O2/c34-22-21(29-20(15-6-2-1-3-7-15)17-8-4-5-9-18(17)28-22)30-24-32-31-23(35-24)16-10-11-19(26-12-16)33-14-25-13-27-33/h1-14,21H,(H,28,34)(H,30,32).
What are the key properties of 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 463.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[[5-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).