1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea

C20H14F9N5O — CID 122455299

IUPAC1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1
InChIInChI=1S/C20H14F9N5O/c1-11-4-2-3-5-14(11)31-16(35)30-12-6-8-13(9-7-12)34-10-15(32-33-34)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,1H3,(H2,30,31,35)
InChIKeyUOXKCYYVOWWOIS-UHFFFAOYSA-N
MW511.35 g/mol
LogP6.14
Rot. Bonds6

About 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea

1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea (PubChem CID 122455299) has the molecular formula C20H14F9N5O and a molecular weight of 511.35 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea
PubChem CID122455299
Molecular FormulaC20H14F9N5O
Molecular Weight511.35 g/mol
Exact Mass511.11
IUPAC Name1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea
SMILESCc1ccccc1NC(=O)Nc1ccc(-n2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1
InChIInChI=1S/C20H14F9N5O/c1-11-4-2-3-5-14(11)31-16(35)30-12-6-8-13(9-7-12)34-10-15(32-33-34)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,1H3,(H2,30,31,35)
InChIKeyUOXKCYYVOWWOIS-UHFFFAOYSA-N
XLogP6.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea (CID 122455299) is 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea is Cc1ccccc1NC(=O)Nc1ccc(-n2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea?
The InChIKey is UOXKCYYVOWWOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9N5O/c1-11-4-2-3-5-14(11)31-16(35)30-12-6-8-13(9-7-12)34-10-15(32-33-34)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,1H3,(H2,30,31,35).
What are the key properties of 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea?
1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea has a molecular weight of 511.35 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[4-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)triazol-1-yl]phenyl]urea is sourced from PubChem (CID 122455299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).