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

C16H20ClN5O — CID 16609027

IUPAC1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESO=C(NCCc1nnc2n1CCCCC2)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c17-12-5-4-6-13(11-12)19-16(23)18-9-8-15-21-20-14-7-2-1-3-10-22(14)15/h4-6,11H,1-3,7-10H2,(H2,18,19,23)
InChIKeyRJYXGIWQQAAHQM-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.02
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 16609027) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID16609027
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESO=C(NCCc1nnc2n1CCCCC2)Nc1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c17-12-5-4-6-13(11-12)19-16(23)18-9-8-15-21-20-14-7-2-1-3-10-22(14)15/h4-6,11H,1-3,7-10H2,(H2,18,19,23)
InChIKeyRJYXGIWQQAAHQM-UHFFFAOYSA-N
XLogP3.02
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 16609027) is 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is O=C(NCCc1nnc2n1CCCCC2)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is RJYXGIWQQAAHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O/c17-12-5-4-6-13(11-12)19-16(23)18-9-8-15-21-20-14-7-2-1-3-10-22(14)15/h4-6,11H,1-3,7-10H2,(H2,18,19,23).
What are the key properties of 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 333.82 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 16609027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).