1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea

C23H20FN5O3 — CID 83285341

IUPAC1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3nc(OC)nc3-c3ccccc3F)cc2)cc1
InChIInChI=1S/C23H20FN5O3/c1-31-18-13-9-16(10-14-18)26-22(30)25-15-7-11-17(12-8-15)29-21(27-23(28-29)32-2)19-5-3-4-6-20(19)24/h3-14H,1-2H3,(H2,25,26,30)
InChIKeyQOGLXFYYCQYAJQ-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.73
Rot. Bonds6

About 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 83285341) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID83285341
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(-n3nc(OC)nc3-c3ccccc3F)cc2)cc1
InChIInChI=1S/C23H20FN5O3/c1-31-18-13-9-16(10-14-18)26-22(30)25-15-7-11-17(12-8-15)29-21(27-23(28-29)32-2)19-5-3-4-6-20(19)24/h3-14H,1-2H3,(H2,25,26,30)
InChIKeyQOGLXFYYCQYAJQ-UHFFFAOYSA-N
XLogP4.73
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 83285341) is 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(-n3nc(OC)nc3-c3ccccc3F)cc2)cc1.
What is the InChIKey of 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is QOGLXFYYCQYAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-31-18-13-9-16(10-14-18)26-22(30)25-15-7-11-17(12-8-15)29-21(27-23(28-29)32-2)19-5-3-4-6-20(19)24/h3-14H,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 433.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 83285341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).