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

C23H27N5O2 — CID 7267248

IUPAC1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H27N5O2/c1-17-10-12-18(13-11-17)24-23(29)28(19-7-6-8-20(15-19)30-2)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)
InChIKeyLXJSGGCWEKCWAC-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.56
Rot. Bonds5

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

1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7267248) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7267248
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCOc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C23H27N5O2/c1-17-10-12-18(13-11-17)24-23(29)28(19-7-6-8-20(15-19)30-2)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)
InChIKeyLXJSGGCWEKCWAC-UHFFFAOYSA-N
XLogP4.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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-(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
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-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752711
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-(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
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
3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 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) is 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is COc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is LXJSGGCWEKCWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-10-12-18(13-11-17)24-23(29)28(19-7-6-8-20(15-19)30-2)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 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 405.50 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7267248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).