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

C24H29N5O3 — CID 18573749

IUPAC1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCOc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H29N5O3/c1-3-32-21-10-7-6-9-20(21)29(24(30)25-18-12-14-19(31-2)15-13-18)17-23-27-26-22-11-5-4-8-16-28(22)23/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,30)
InChIKeySSLZANMHCXWAST-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.65
Rot. Bonds7

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

1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 18573749) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID18573749
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCOc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C24H29N5O3/c1-3-32-21-10-7-6-9-20(21)29(24(30)25-18-12-14-19(31-2)15-13-18)17-23-27-26-22-11-5-4-8-16-28(22)23/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,30)
InChIKeySSLZANMHCXWAST-UHFFFAOYSA-N
XLogP4.65
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 18573749) is 1-(2-ethoxyphenyl)-3-(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 1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCOc1ccccc1N(Cc1nnc2n1CCCCC2)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is SSLZANMHCXWAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-32-21-10-7-6-9-20(21)29(24(30)25-18-12-14-19(31-2)15-13-18)17-23-27-26-22-11-5-4-8-16-28(22)23/h6-7,9-10,12-15H,3-5,8,11,16-17H2,1-2H3,(H,25,30).
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-(2-ethoxyphenyl)-3-(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 435.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(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 18573749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).