4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one

C15H12BrClN4O2 — CID 144772941

IUPAC4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
SMILESCc1cc(Br)ccc1OCc1c(Cl)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C15H12BrClN4O2/c1-9-7-10(16)5-6-14(9)23-8-11-12(17)3-2-4-13(11)21-15(22)18-19-20-21/h2-7H,8H2,1H3,(H,18,20,22)
InChIKeyQYAXFIGZGPAJGB-UHFFFAOYSA-N
MW395.64 g/mol
LogP3.26
Rot. Bonds4

About 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one

4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one (PubChem CID 144772941) has the molecular formula C15H12BrClN4O2 and a molecular weight of 395.64 g/mol. Its IUPAC name is 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
PubChem CID144772941
Molecular FormulaC15H12BrClN4O2
Molecular Weight395.64 g/mol
Exact Mass393.98
IUPAC Name4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one
SMILESCc1cc(Br)ccc1OCc1c(Cl)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C15H12BrClN4O2/c1-9-7-10(16)5-6-14(9)23-8-11-12(17)3-2-4-13(11)21-15(22)18-19-20-21/h2-7H,8H2,1H3,(H,18,20,22)
InChIKeyQYAXFIGZGPAJGB-UHFFFAOYSA-N
XLogP3.26
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
CID 144773136
4-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-methylphenyl]-1H-tetrazol-5-one
CID 137255181
4-[3-chloro-2-[[5-(6-chloro-2-pyridinyl)-3,6-dimethyl-2-pyridinyl]oxymethyl]phenyl]-1H-tetrazol-5-one
CID 144784015
4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137161518
4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
CID 137003751
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
CID 137255187
N-[[2-chloro-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]propanamide
CID 137186134
1-[3-chloro-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140719108
4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
CID 137053095
1-[3-chloro-2-[(2-methyl-4-pyridin-3-ylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 121336359
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
4-[5-fluoro-4-[(2-methylphenoxy)methyl]-3-pyridinyl]-1H-tetrazol-5-one
CID 137250663

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one (CID 144772941) is 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one is Cc1cc(Br)ccc1OCc1c(Cl)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one?
The InChIKey is QYAXFIGZGPAJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4O2/c1-9-7-10(16)5-6-14(9)23-8-11-12(17)3-2-4-13(11)21-15(22)18-19-20-21/h2-7H,8H2,1H3,(H,18,20,22).
What are the key properties of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one?
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one has a molecular weight of 395.64 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 144772941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).