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

C18H17BrN4O2 — CID 144773136

IUPAC4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
SMILESCc1cc(Br)ccc1OCc1c(C2CC2)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C18H17BrN4O2/c1-11-9-13(19)7-8-17(11)25-10-15-14(12-5-6-12)3-2-4-16(15)23-18(24)20-21-22-23/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,22,24)
InChIKeyCSSBVMUACAFHDO-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.48
Rot. Bonds5

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

4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one (PubChem CID 144773136) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
PubChem CID144773136
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one
SMILESCc1cc(Br)ccc1OCc1c(C2CC2)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C18H17BrN4O2/c1-11-9-13(19)7-8-17(11)25-10-15-14(12-5-6-12)3-2-4-16(15)23-18(24)20-21-22-23/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,22,24)
InChIKeyCSSBVMUACAFHDO-UHFFFAOYSA-N
XLogP3.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one (CID 144773136) is 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one is Cc1cc(Br)ccc1OCc1c(C2CC2)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one?
The InChIKey is CSSBVMUACAFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-11-9-13(19)7-8-17(11)25-10-15-14(12-5-6-12)3-2-4-16(15)23-18(24)20-21-22-23/h2-4,7-9,12H,5-6,10H2,1H3,(H,20,22,24).
What are the key properties of 4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one?
4-[2-[(4-bromo-2-methylphenoxy)methyl]-3-cyclopropylphenyl]-1H-tetrazol-5-one has a molecular weight of 401.26 g/mol, XLogP of 3.48, 5 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-cyclopropylphenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 144773136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).