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

C15H10BrF3N6O — CID 10224359

IUPAC1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N6O/c16-8-5-6-11(9(7-8)13-22-24-25-23-13)20-14(26)21-12-4-2-1-3-10(12)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25)
InChIKeyREXLPIXLNCWAKW-UHFFFAOYSA-N
MW427.18 g/mol
LogP4.29
Rot. Bonds3

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

1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 10224359) has the molecular formula C15H10BrF3N6O and a molecular weight of 427.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID10224359
Molecular FormulaC15H10BrF3N6O
Molecular Weight427.18 g/mol
Exact Mass426.01
IUPAC Name1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Br)cc1-c1nn[nH]n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H10BrF3N6O/c16-8-5-6-11(9(7-8)13-22-24-25-23-13)20-14(26)21-12-4-2-1-3-10(12)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25)
InChIKeyREXLPIXLNCWAKW-UHFFFAOYSA-N
XLogP4.29
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.18
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 10224359) is 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Br)cc1-c1nn[nH]n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is REXLPIXLNCWAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N6O/c16-8-5-6-11(9(7-8)13-22-24-25-23-13)20-14(26)21-12-4-2-1-3-10(12)15(17,18)19/h1-7H,(H2,20,21,26)(H,22,23,24,25).
What are the key properties of 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 427.18 g/mol, XLogP of 4.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10224359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).