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

C21H14ClF3N6O — CID 11282559

IUPAC1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H14ClF3N6O/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)
InChIKeyWZKDIZLJUOTWRN-UHFFFAOYSA-N
MW458.83 g/mol
LogP5.85
Rot. Bonds4

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

1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 11282559) has the molecular formula C21H14ClF3N6O and a molecular weight of 458.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID11282559
Molecular FormulaC21H14ClF3N6O
Molecular Weight458.83 g/mol
Exact Mass458.09
IUPAC Name1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1
InChIInChI=1S/C21H14ClF3N6O/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)
InChIKeyWZKDIZLJUOTWRN-UHFFFAOYSA-N
XLogP5.85
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea (CID 11282559) is 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is O=C(Nc1ccccc1Cl)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1-c1nn[nH]n1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is WZKDIZLJUOTWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O/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).
What are the key properties of 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea?
1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 458.83 g/mol, XLogP of 5.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-(2H-tetrazol-5-yl)-4-[4-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 11282559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).