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

C20H20FN5O — CID 17459085

IUPAC1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H20FN5O/c21-15-8-10-16(11-9-15)22-20(27)23-17-6-4-5-14(13-17)19-25-24-18-7-2-1-3-12-26(18)19/h4-6,8-11,13H,1-3,7,12H2,(H2,22,23,27)
InChIKeyCEBXSINKBDXDRC-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.45
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea (PubChem CID 17459085) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
PubChem CID17459085
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C20H20FN5O/c21-15-8-10-16(11-9-15)22-20(27)23-17-6-4-5-14(13-17)19-25-24-18-7-2-1-3-12-26(18)19/h4-6,8-11,13H,1-3,7,12H2,(H2,22,23,27)
InChIKeyCEBXSINKBDXDRC-UHFFFAOYSA-N
XLogP4.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea (CID 17459085) is 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
The InChIKey is CEBXSINKBDXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-15-8-10-16(11-9-15)22-20(27)23-17-6-4-5-14(13-17)19-25-24-18-7-2-1-3-12-26(18)19/h4-6,8-11,13H,1-3,7,12H2,(H2,22,23,27).
What are the key properties of 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea?
1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea has a molecular weight of 365.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]urea is sourced from PubChem (CID 17459085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).