1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

C26H20F5N5O2 — CID 118675040

IUPAC1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1C1CC1
InChIInChI=1S/C26H20F5N5O2/c27-25(28,29)26(30,31)38-20-13-11-19(12-14-20)36-15-32-23(35-36)17-7-9-18(10-8-17)33-24(37)34-22-4-2-1-3-21(22)16-5-6-16/h1-4,7-16H,5-6H2,(H2,33,34,37)
InChIKeyIALCSDNMHYNOQZ-UHFFFAOYSA-N
MW529.47 g/mol
LogP6.99
Rot. Bonds7

About 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea

1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (PubChem CID 118675040) has the molecular formula C26H20F5N5O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
PubChem CID118675040
Molecular FormulaC26H20F5N5O2
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Name1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
SMILESO=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1C1CC1
InChIInChI=1S/C26H20F5N5O2/c27-25(28,29)26(30,31)38-20-13-11-19(12-14-20)36-15-32-23(35-36)17-7-9-18(10-8-17)33-24(37)34-22-4-2-1-3-21(22)16-5-6-16/h1-4,7-16H,5-6H2,(H2,33,34,37)
InChIKeyIALCSDNMHYNOQZ-UHFFFAOYSA-N
XLogP6.99
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The IUPAC name of 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea (CID 118675040) is 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is O=C(Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)C(F)(F)F)cc3)n2)cc1)Nc1ccccc1C1CC1.
What is the InChIKey of 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
The InChIKey is IALCSDNMHYNOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O2/c27-25(28,29)26(30,31)38-20-13-11-19(12-14-20)36-15-32-23(35-36)17-7-9-18(10-8-17)33-24(37)34-22-4-2-1-3-21(22)16-5-6-16/h1-4,7-16H,5-6H2,(H2,33,34,37).
What are the key properties of 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea?
1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea has a molecular weight of 529.47 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylphenyl)-3-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea is sourced from PubChem (CID 118675040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).