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

C21H24F3N5O — CID 130471115

IUPAC1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C21H24F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14,27-28H,7-8H2,1-2H3,(H2,25,26,30)
InChIKeyOUHYKXZQBGRVOM-UHFFFAOYSA-N
MW419.45 g/mol
LogP5.46
Rot. Bonds6

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

1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 130471115) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID130471115
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(C)CCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1
InChIInChI=1S/C21H24F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14,27-28H,7-8H2,1-2H3,(H2,25,26,30)
InChIKeyOUHYKXZQBGRVOM-UHFFFAOYSA-N
XLogP5.46
TPSA68.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 130471115) is 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(C)CCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)NN1.
What is the InChIKey of 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is OUHYKXZQBGRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-14(2)7-8-16-13-29(28-27-16)17-11-9-15(10-12-17)25-20(30)26-19-6-4-3-5-18(19)21(22,23)24/h3-6,9-14,27-28H,7-8H2,1-2H3,(H2,25,26,30).
What are the key properties of 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 419.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 130471115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).