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

C25H22N6O — CID 67898930

IUPAC1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-n3c(C)nnc32)c1
InChIInChI=1S/C25H22N6O/c1-16-9-8-12-19(15-16)26-25(32)28-23-24-30-29-17(2)31(24)21-14-7-6-13-20(21)22(27-23)18-10-4-3-5-11-18/h3-15,23H,1-2H3,(H2,26,28,32)
InChIKeyAUFZRXGGDAKKIS-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.56
Rot. Bonds3

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

1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea (PubChem CID 67898930) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
PubChem CID67898930
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC Name1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-n3c(C)nnc32)c1
InChIInChI=1S/C25H22N6O/c1-16-9-8-12-19(15-16)26-25(32)28-23-24-30-29-17(2)31(24)21-14-7-6-13-20(21)22(27-23)18-10-4-3-5-11-18/h3-15,23H,1-2H3,(H2,26,28,32)
InChIKeyAUFZRXGGDAKKIS-UHFFFAOYSA-N
XLogP4.56
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea (CID 67898930) is 1-(3-methylphenyl)-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-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3-n3c(C)nnc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
The InChIKey is AUFZRXGGDAKKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c1-16-9-8-12-19(15-16)26-25(32)28-23-24-30-29-17(2)31(24)21-14-7-6-13-20(21)22(27-23)18-10-4-3-5-11-18/h3-15,23H,1-2H3,(H2,26,28,32).
What are the key properties of 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea?
1-(3-methylphenyl)-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 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea is sourced from PubChem (CID 67898930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).