1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea

C21H15BrF3N6O+ — CID 151975570

IUPAC1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccccc1Br)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C1=NN=N[NH2+]1
InChIInChI=1S/C21H14BrF3N6O/c22-16-3-1-2-4-18(16)27-20(32)26-17-10-7-13(11-15(17)19-28-30-31-29-19)12-5-8-14(9-6-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31)/p+1
InChIKeyUBPAAFRAOCEUDZ-UHFFFAOYSA-O
MW504.29 g/mol
LogP5.38
Rot. Bonds4

About 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea

1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 151975570) has the molecular formula C21H15BrF3N6O+ and a molecular weight of 504.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID151975570
Molecular FormulaC21H15BrF3N6O+
Molecular Weight504.29 g/mol
Exact Mass503.04
IUPAC Name1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccccc1Br)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C1=NN=N[NH2+]1
InChIInChI=1S/C21H14BrF3N6O/c22-16-3-1-2-4-18(16)27-20(32)26-17-10-7-13(11-15(17)19-28-30-31-29-19)12-5-8-14(9-6-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31)/p+1
InChIKeyUBPAAFRAOCEUDZ-UHFFFAOYSA-O
XLogP5.38
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.29
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (CID 151975570) is 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is O=C(Nc1ccccc1Br)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1C1=NN=N[NH2+]1.
What is the InChIKey of 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is UBPAAFRAOCEUDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14BrF3N6O/c22-16-3-1-2-4-18(16)27-20(32)26-17-10-7-13(11-15(17)19-28-30-31-29-19)12-5-8-14(9-6-12)21(23,24)25/h1-11H,(H2,26,27,32)(H,28,29,30,31)/p+1.
What are the key properties of 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 504.29 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[2-(1H-tetrazol-1-ium-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 151975570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).