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

C16H9BrF6N6O — CID 10345661

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2nn[nH]n2)ccc1Br
InChIInChI=1S/C16H9BrF6N6O/c17-11-2-1-7(13-26-28-29-27-13)3-12(11)25-14(30)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyHFKBAHZDEWBULQ-UHFFFAOYSA-N
MW495.18 g/mol
LogP5.31
Rot. Bonds3

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10345661) has the molecular formula C16H9BrF6N6O and a molecular weight of 495.18 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID10345661
Molecular FormulaC16H9BrF6N6O
Molecular Weight495.18 g/mol
Exact Mass493.99
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2nn[nH]n2)ccc1Br
InChIInChI=1S/C16H9BrF6N6O/c17-11-2-1-7(13-26-28-29-27-13)3-12(11)25-14(30)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
InChIKeyHFKBAHZDEWBULQ-UHFFFAOYSA-N
XLogP5.31
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.18
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

NS3728
CID 71587684
NS 11021
CID 24825677
NS-3623
CID 9954236
Endovion
CID 10005966
NS5806
CID 11642685
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-sulfanylurea
CID 87441970
N-[3,5-bis(trifluoromethyl)-phenyl]-N-[4-bromo-2-(1h-tetrazol-5-yl)-phenyl] urea
CID 129852146
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-4-(2H-tetrazol-5-yl)phenyl]urea
CID 9848616
1-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 9984283
1-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 10224359
1-[2-(2H-tetrazol-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10315704
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,6-dibromo-3-(2H-tetrazol-5-yl)phenyl]urea
CID 10325778

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea (CID 10345661) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc(-c2nn[nH]n2)ccc1Br.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is HFKBAHZDEWBULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF6N6O/c17-11-2-1-7(13-26-28-29-27-13)3-12(11)25-14(30)24-10-5-8(15(18,19)20)4-9(6-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 495.18 g/mol, XLogP of 5.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-bromo-5-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10345661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).