3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C23H27N5O3 — CID 7267269

IUPAC3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C23H27N5O3/c1-30-19-12-10-18(11-13-19)28(23(29)24-17-7-6-8-20(15-17)31-2)16-22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,24,29)
InChIKeyOZOWNEWWUHHYDP-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.26
Rot. Bonds6

About 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7267269) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7267269
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C23H27N5O3/c1-30-19-12-10-18(11-13-19)28(23(29)24-17-7-6-8-20(15-17)31-2)16-22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,24,29)
InChIKeyOZOWNEWWUHHYDP-UHFFFAOYSA-N
XLogP4.26
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea 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

1-(2-ethylphenyl)-3-(3-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267329
3-(4-methoxyphenyl)-1-(3-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267284
1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267248
3-cyclohexyl-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 34883544
1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267288
3-(3,4-dichlorophenyl)-1-(2-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 27451077
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752711
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4751337
1-(3-chlorophenyl)-3-(2-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7565861
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
3-(4-chlorophenyl)-1-(2,3-dimethylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 1205150
1-(4-methoxyphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 51326159

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7267269) is 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is OZOWNEWWUHHYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-30-19-12-10-18(11-13-19)28(23(29)24-17-7-6-8-20(15-17)31-2)16-22-26-25-21-9-4-3-5-14-27(21)22/h6-8,10-13,15H,3-5,9,14,16H2,1-2H3,(H,24,29).
What are the key properties of 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 421.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7267269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).