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

C21H22ClN5O — CID 2316531

IUPAC3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1
InChIInChI=1S/C21H22ClN5O/c22-16-10-12-17(13-11-16)23-21(28)27(18-7-3-1-4-8-18)15-20-25-24-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,23,28)
InChIKeyAHEYNPUBKGBBDR-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.90
Rot. Bonds4

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

3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 2316531) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID2316531
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1
InChIInChI=1S/C21H22ClN5O/c22-16-10-12-17(13-11-16)23-21(28)27(18-7-3-1-4-8-18)15-20-25-24-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,23,28)
InChIKeyAHEYNPUBKGBBDR-UHFFFAOYSA-N
XLogP4.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 2316531) is 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is O=C(Nc1ccc(Cl)cc1)N(Cc1nnc2n1CCCCC2)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is AHEYNPUBKGBBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-16-10-12-17(13-11-16)23-21(28)27(18-7-3-1-4-8-18)15-20-25-24-19-9-5-2-6-14-26(19)20/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,23,28).
What are the key properties of 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 395.89 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 2316531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).