1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C22H25F4N5O — CID 130470884

IUPAC1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)C(F)C1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C22H25F4N5O/c1-3-6-14(2)20(23)19-13-31(30-29-19)16-11-9-15(10-12-16)27-21(32)28-18-8-5-4-7-17(18)22(24,25)26/h4-5,7-14,20,29-30H,3,6H2,1-2H3,(H2,27,28,32)
InChIKeyOWZHFNLLTVUXAB-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.79
Rot. Bonds7

About 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 130470884) has the molecular formula C22H25F4N5O and a molecular weight of 451.47 g/mol. Its IUPAC name is 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID130470884
Molecular FormulaC22H25F4N5O
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)C(F)C1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C22H25F4N5O/c1-3-6-14(2)20(23)19-13-31(30-29-19)16-11-9-15(10-12-16)27-21(32)28-18-8-5-4-7-17(18)22(24,25)26/h4-5,7-14,20,29-30H,3,6H2,1-2H3,(H2,27,28,32)
InChIKeyOWZHFNLLTVUXAB-UHFFFAOYSA-N
XLogP5.79
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 130470884) is 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCC(C)C(F)C1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1.
What is the InChIKey of 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OWZHFNLLTVUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O/c1-3-6-14(2)20(23)19-13-31(30-29-19)16-11-9-15(10-12-16)27-21(32)28-18-8-5-4-7-17(18)22(24,25)26/h4-5,7-14,20,29-30H,3,6H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 451.47 g/mol, XLogP of 5.79, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1-fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130470884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).