1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea

C25H22N6O — CID 52935478

IUPAC1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)NCc1ccccc1
InChIInChI=1S/C25H22N6O/c1-17-29-30-24-23(28-25(32)26-16-18-10-4-2-5-11-18)27-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)31(17)24/h2-15,23H,16H2,1H3,(H2,26,28,32)
InChIKeyRATMGGWUORWQNG-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.92
Rot. Bonds4

About 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea

1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea (PubChem CID 52935478) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
PubChem CID52935478
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
SMILESCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)NCc1ccccc1
InChIInChI=1S/C25H22N6O/c1-17-29-30-24-23(28-25(32)26-16-18-10-4-2-5-11-18)27-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)31(17)24/h2-15,23H,16H2,1H3,(H2,26,28,32)
InChIKeyRATMGGWUORWQNG-UHFFFAOYSA-N
XLogP3.92
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The IUPAC name of 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea (CID 52935478) is 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea.
What is the SMILES notation for 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The canonical SMILES for 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea is Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The InChIKey is RATMGGWUORWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-17-29-30-24-23(28-25(32)26-16-18-10-4-2-5-11-18)27-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)31(17)24/h2-15,23H,16H2,1H3,(H2,26,28,32).
What are the key properties of 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea has a molecular weight of 422.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea is sourced from PubChem (CID 52935478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).