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

C26H20N8O2 — CID 134461536

IUPAC3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1-n1cncn1
InChIInChI=1S/C26H20N8O2/c1-16-13-18(11-12-21(16)34-15-27-14-28-34)25-32-33-26(36-25)31-23-24(35)29-20-10-6-5-9-19(20)22(30-23)17-7-3-2-4-8-17/h2-15,23H,1H3,(H,29,35)(H,31,33)
InChIKeyBPXRBQLNVWEAJE-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.85
Rot. Bonds5

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

3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461536) has the molecular formula C26H20N8O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461536
Molecular FormulaC26H20N8O2
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1-n1cncn1
InChIInChI=1S/C26H20N8O2/c1-16-13-18(11-12-21(16)34-15-27-14-28-34)25-32-33-26(36-25)31-23-24(35)29-20-10-6-5-9-19(20)22(30-23)17-7-3-2-4-8-17/h2-15,23H,1H3,(H,29,35)(H,31,33)
InChIKeyBPXRBQLNVWEAJE-UHFFFAOYSA-N
XLogP3.85
TPSA123.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

US11390631, Example 216
CID 134461314
US11390631, Example 202
CID 134461386
US11390631, Example 231
CID 134461157
US11390631, Example 41
CID 134461318
US11390631, Example 184
CID 134461340
US11390631, Example 36
CID 134461419
US11390631, Example 113
CID 134461447
US11390631, Example 273
CID 134461545
US11390631, Example 116
CID 134461091
US11390631, Example 225
CID 134461171
US11390631, Example 212
CID 134461192
US11390631, Example 210
CID 134461279

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461536) is 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1cc(-c2nnc(NC3N=C(c4ccccc4)c4ccccc4NC3=O)o2)ccc1-n1cncn1.
What is the InChIKey of 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BPXRBQLNVWEAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8O2/c1-16-13-18(11-12-21(16)34-15-27-14-28-34)25-32-33-26(36-25)31-23-24(35)29-20-10-6-5-9-19(20)22(30-23)17-7-3-2-4-8-17/h2-15,23H,1H3,(H,29,35)(H,31,33).
What are the key properties of 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 476.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).