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

C23H27N5O3 — CID 4752711

IUPAC3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(OC)cc2)c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H27N5O3/c1-30-19-11-7-17(8-12-19)16-28(22-26-25-21-6-4-3-5-15-27(21)22)23(29)24-18-9-13-20(31-2)14-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,29)
InChIKeyFXFAZYPNPQBHOR-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 4752711) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
PubChem CID4752711
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESCOc1ccc(CN(C(=O)Nc2ccc(OC)cc2)c2nnc3n2CCCCC3)cc1
InChIInChI=1S/C23H27N5O3/c1-30-19-11-7-17(8-12-19)16-28(22-26-25-21-6-4-3-5-15-27(21)22)23(29)24-18-9-13-20(31-2)14-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,29)
InChIKeyFXFAZYPNPQBHOR-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-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea with MolForge

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Related Compounds

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
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752702
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-(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-methoxyphenyl)-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267269
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752643
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
1-(4-methoxyphenyl)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
CID 7566183
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
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-cyclohexyl-1-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 34883544
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)c2nnc3n2CCCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is FXFAZYPNPQBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-30-19-11-7-17(8-12-19)16-28(22-26-25-21-6-4-3-5-15-27(21)22)23(29)24-18-9-13-20(31-2)14-10-18/h7-14H,3-6,15-16H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 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-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is sourced from PubChem (CID 4752711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).