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

C23H27N5O2 — CID 4752702

IUPAC3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(C)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H27N5O2/c1-17-11-13-18(14-12-17)16-28(22-26-25-21-10-4-3-7-15-27(21)22)23(29)24-19-8-5-6-9-20(19)30-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,24,29)
InChIKeyOSGRFENNHJLPCN-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.56
Rot. Bonds5

About 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

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 (PubChem CID 4752702) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
PubChem CID4752702
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
SMILESCOc1ccccc1NC(=O)N(Cc1ccc(C)cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C23H27N5O2/c1-17-11-13-18(14-12-17)16-28(22-26-25-21-10-4-3-7-15-27(21)22)23(29)24-19-8-5-6-9-20(19)30-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,24,29)
InChIKeyOSGRFENNHJLPCN-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

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Related Compounds

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-methoxyphenyl)-3-(4-methylphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7267248
N-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551110
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
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-(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
N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
CID 55653473
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
N-(2-methoxyphenyl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 38645839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1NC(=O)N(Cc1ccc(C)cc1)c1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is OSGRFENNHJLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-11-13-18(14-12-17)16-28(22-26-25-21-10-4-3-7-15-27(21)22)23(29)24-19-8-5-6-9-20(19)30-2/h5-6,8-9,11-14H,3-4,7,10,15-16H2,1-2H3,(H,24,29).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 4752702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).