1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H24F3N5O2 — CID 122455308

IUPAC1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1-n1cc(CCC(C)C)nn1
InChIInChI=1S/C22H24F3N5O2/c1-14(2)8-9-16-13-30(29-28-16)19-11-10-15(12-20(19)32-3)26-21(31)27-18-7-5-4-6-17(18)22(23,24)25/h4-7,10-14H,8-9H2,1-3H3,(H2,26,27,31)
InChIKeyUDCQYRIRHJYEER-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.53
Rot. Bonds7

About 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122455308) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122455308
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1-n1cc(CCC(C)C)nn1
InChIInChI=1S/C22H24F3N5O2/c1-14(2)8-9-16-13-30(29-28-16)19-11-10-15(12-20(19)32-3)26-21(31)27-18-7-5-4-6-17(18)22(23,24)25/h4-7,10-14H,8-9H2,1-3H3,(H2,26,27,31)
InChIKeyUDCQYRIRHJYEER-UHFFFAOYSA-N
XLogP5.53
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122455308) is 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is COc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1-n1cc(CCC(C)C)nn1.
What is the InChIKey of 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is UDCQYRIRHJYEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-14(2)8-9-16-13-30(29-28-16)19-11-10-15(12-20(19)32-3)26-21(31)27-18-7-5-4-6-17(18)22(23,24)25/h4-7,10-14H,8-9H2,1-3H3,(H2,26,27,31).
What are the key properties of 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 447.46 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122455308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).