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

C19H27N5O2 — CID 7566060

IUPAC1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccccc1OCC
InChIInChI=1S/C19H27N5O2/c1-3-20-19(25)24(15-10-7-8-11-16(15)26-4-2)14-18-22-21-17-12-6-5-9-13-23(17)18/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,20,25)
InChIKeyOMPKRWADIJMWIY-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.14
Rot. Bonds6

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

1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 7566060) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID7566060
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccccc1OCC
InChIInChI=1S/C19H27N5O2/c1-3-20-19(25)24(15-10-7-8-11-16(15)26-4-2)14-18-22-21-17-12-6-5-9-13-23(17)18/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,20,25)
InChIKeyOMPKRWADIJMWIY-UHFFFAOYSA-N
XLogP3.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
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
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7177812
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-butyl-1-(2,4-dichlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 7566011
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-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]propan-1-ol
CID 107078070
2-(4-ethoxyphenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47016858
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-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)phenyl]ethanamine
CID 107076518
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
N-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 47034320

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 7566060) is 1-(2-ethoxyphenyl)-3-ethyl-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-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCNC(=O)N(Cc1nnc2n1CCCCC2)c1ccccc1OCC.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is OMPKRWADIJMWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-3-20-19(25)24(15-10-7-8-11-16(15)26-4-2)14-18-22-21-17-12-6-5-9-13-23(17)18/h7-8,10-11H,3-6,9,12-14H2,1-2H3,(H,20,25).
What are the key properties of 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 357.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-ethyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 7566060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).