1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea

C24H25ClN6O — CID 18917597

IUPAC1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2NC(=O)NC1CCCCC1
InChIInChI=1S/C24H25ClN6O/c1-15-29-30-23-22(28-24(32)26-18-7-3-2-4-8-18)27-21(16-11-13-17(25)14-12-16)19-9-5-6-10-20(19)31(15)23/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H2,26,28,32)
InChIKeyJQRDGJUOFLUDTN-UHFFFAOYSA-N
MW448.96 g/mol
LogP4.71
Rot. Bonds3

About 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea

1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea (PubChem CID 18917597) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
PubChem CID18917597
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
SMILESCc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2NC(=O)NC1CCCCC1
InChIInChI=1S/C24H25ClN6O/c1-15-29-30-23-22(28-24(32)26-18-7-3-2-4-8-18)27-21(16-11-13-17(25)14-12-16)19-9-5-6-10-20(19)31(15)23/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H2,26,28,32)
InChIKeyJQRDGJUOFLUDTN-UHFFFAOYSA-N
XLogP4.71
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)-3-phenylpropanamide
CID 52933165
1-(3-methylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)urea
CID 67898930
2-phenylethyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934809
(4-fluorophenyl)methyl N-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52934122
N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide
CID 123938030
carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)
CID 161191111
1-(4-benzoylphenyl)-3-(1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)thiourea
CID 52935909
N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide
CID 90364294
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide
CID 144853075
(E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide
CID 176938172

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea?
The IUPAC name of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea (CID 18917597) is 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea is Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=NC2NC(=O)NC1CCCCC1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea?
The InChIKey is JQRDGJUOFLUDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-15-29-30-23-22(28-24(32)26-18-7-3-2-4-8-18)27-21(16-11-13-17(25)14-12-16)19-9-5-6-10-20(19)31(15)23/h5-6,9-14,18,22H,2-4,7-8H2,1H3,(H2,26,28,32).
What are the key properties of 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea?
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea has a molecular weight of 448.96 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea is sourced from PubChem (CID 18917597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).