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

C21H21ClFN5O — CID 1205152

IUPAC3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN5O/c22-15-5-4-6-17(13-15)24-21(29)28(18-10-8-16(23)9-11-18)14-20-26-25-19-7-2-1-3-12-27(19)20/h4-6,8-11,13H,1-3,7,12,14H2,(H,24,29)
InChIKeyLIWFHCASZYTFLL-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.04
Rot. Bonds4

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

3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 1205152) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID1205152
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESO=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C21H21ClFN5O/c22-15-5-4-6-17(13-15)24-21(29)28(18-10-8-16(23)9-11-18)14-20-26-25-19-7-2-1-3-12-27(19)20/h4-6,8-11,13H,1-3,7,12,14H2,(H,24,29)
InChIKeyLIWFHCASZYTFLL-UHFFFAOYSA-N
XLogP5.04
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 1205152) is 3-(3-chlorophenyl)-1-(4-fluorophenyl)-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-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is O=C(Nc1cccc(Cl)c1)N(Cc1nnc2n1CCCCC2)c1ccc(F)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is LIWFHCASZYTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-15-5-4-6-17(13-15)24-21(29)28(18-10-8-16(23)9-11-18)14-20-26-25-19-7-2-1-3-12-27(19)20/h4-6,8-11,13H,1-3,7,12,14H2,(H,24,29).
What are the key properties of 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 413.88 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-fluorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 1205152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).