1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

C20H23BrN4O2 — CID 166311195

IUPAC1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)Cn2nnnc2Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H23BrN4O2/c1-13-4-5-14(2)20(15(13)3)27-12-18(26)11-25-19(22-23-24-25)10-16-6-8-17(21)9-7-16/h4-9,18,26H,10-12H2,1-3H3
InChIKeyJRBDQIPTVMRMPC-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.39
Rot. Bonds7

About 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol

1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 166311195) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID166311195
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OCC(O)Cn2nnnc2Cc2ccc(Br)cc2)c1C
InChIInChI=1S/C20H23BrN4O2/c1-13-4-5-14(2)20(15(13)3)27-12-18(26)11-25-19(22-23-24-25)10-16-6-8-17(21)9-7-16/h4-9,18,26H,10-12H2,1-3H3
InChIKeyJRBDQIPTVMRMPC-UHFFFAOYSA-N
XLogP3.39
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol
CID 99838689
1-(1,2,4-triazol-4-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110877250
3-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]propan-1-ol
CID 84759536
3-[(2R)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 52870964
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 17475750
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
1-(4-cyclopentylpiperazin-1-yl)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 110887797
2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
CID 56790493
3-[[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azaniumyl]propyl-dimethylazanium
CID 2541834
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597
1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 166224802

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 166311195) is 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OCC(O)Cn2nnnc2Cc2ccc(Br)cc2)c1C.
What is the InChIKey of 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is JRBDQIPTVMRMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-13-4-5-14(2)20(15(13)3)27-12-18(26)11-25-19(22-23-24-25)10-16-6-8-17(21)9-7-16/h4-9,18,26H,10-12H2,1-3H3.
What are the key properties of 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 431.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 166311195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).