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

C20H22F4N5O+ — CID 145373406

IUPAC1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)N[NH2+]1
InChIInChI=1S/C20H21F4N5O/c1-2-3-6-14-12-29(28-27-14)18-10-9-13(11-16(18)21)25-19(30)26-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12,27-28H,2-3,6H2,1H3,(H2,25,26,30)/p+1
InChIKeyIMTVLXGPKTVIAL-UHFFFAOYSA-O
MW424.42 g/mol
LogP4.32
Rot. Bonds6

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

1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 145373406) has the molecular formula C20H22F4N5O+ and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID145373406
Molecular FormulaC20H22F4N5O+
Molecular Weight424.42 g/mol
Exact Mass424.18
IUPAC Name1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)N[NH2+]1
InChIInChI=1S/C20H21F4N5O/c1-2-3-6-14-12-29(28-27-14)18-10-9-13(11-16(18)21)25-19(30)26-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12,27-28H,2-3,6H2,1H3,(H2,25,26,30)/p+1
InChIKeyIMTVLXGPKTVIAL-UHFFFAOYSA-O
XLogP4.32
TPSA73.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 145373406) is 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCCC1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2F)N[NH2+]1.
What is the InChIKey of 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is IMTVLXGPKTVIAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F4N5O/c1-2-3-6-14-12-29(28-27-14)18-10-9-13(11-16(18)21)25-19(30)26-17-8-5-4-7-15(17)20(22,23)24/h4-5,7-12,27-28H,2-3,6H2,1H3,(H2,25,26,30)/p+1.
What are the key properties of 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 424.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145373406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).