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

C15H9Cl2F3N6O — CID 11177530

IUPAC1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C15H9Cl2F3N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26)
InChIKeyAAEVJVRBHXYKEB-UHFFFAOYSA-N
MW417.18 g/mol
LogP4.84
Rot. Bonds3

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

1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11177530) has the molecular formula C15H9Cl2F3N6O and a molecular weight of 417.18 g/mol. Its IUPAC name is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID11177530
Molecular FormulaC15H9Cl2F3N6O
Molecular Weight417.18 g/mol
Exact Mass416.02
IUPAC Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C15H9Cl2F3N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26)
InChIKeyAAEVJVRBHXYKEB-UHFFFAOYSA-N
XLogP4.84
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N-methylpropanamide
CID 10389868
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-(2H-tetrazol-5-yl)phenyl]-N,N-dimethylpropanamide
CID 67043382
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea
CID 10460651
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
1-[4-(4-chlorophenyl)-2-(2H-tetrazol-5-yl)phenyl]-3-(3,5-difluorophenyl)urea
CID 11189524
1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 10407640
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
CID 53465158
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-(2H-tetrazol-5-yl)phenoxy]acetamide
CID 67161060
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 11177530) is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is AAEVJVRBHXYKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N6O/c16-7-1-4-12(9(5-7)13-23-25-26-24-13)22-14(27)21-8-2-3-11(17)10(6-8)15(18,19)20/h1-6H,(H2,21,22,27)(H,23,24,25,26).
What are the key properties of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 417.18 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11177530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).