1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol

C9H9ClN4O — CID 168867359

IUPAC1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol
SMILES[2H]c1ccc(Cl)c(C([2H])(O)C([2H])([2H])n2ncnn2)c1
InChIInChI=1S/C9H9ClN4O/c10-8-4-2-1-3-7(8)9(15)5-14-12-6-11-13-14/h1-4,6,9,15H,5H2/i1D,5D2,9D
InChIKeyHMTCTAFOMZTQMS-AWPBNMMPSA-N
MW228.68 g/mol
LogP1.06
Rot. Bonds3

About 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol

1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol (PubChem CID 168867359) has the molecular formula C9H9ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol
PubChem CID168867359
Molecular FormulaC9H9ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol
SMILES[2H]c1ccc(Cl)c(C([2H])(O)C([2H])([2H])n2ncnn2)c1
InChIInChI=1S/C9H9ClN4O/c10-8-4-2-1-3-7(8)9(15)5-14-12-6-11-13-14/h1-4,6,9,15H,5H2/i1D,5D2,9D
InChIKeyHMTCTAFOMZTQMS-AWPBNMMPSA-N
XLogP1.06
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol?
The IUPAC name of 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol (CID 168867359) is 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol.
What is the SMILES notation for 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol?
The canonical SMILES for 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol is [2H]c1ccc(Cl)c(C([2H])(O)C([2H])([2H])n2ncnn2)c1.
What is the InChIKey of 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol?
The InChIKey is HMTCTAFOMZTQMS-AWPBNMMPSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-8-4-2-1-3-7(8)9(15)5-14-12-6-11-13-14/h1-4,6,9,15H,5H2/i1D,5D2,9D.
What are the key properties of 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol?
1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol has a molecular weight of 228.68 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-deuteriophenyl)-1,2,2-trideuterio-2-(tetrazol-2-yl)ethanol is sourced from PubChem (CID 168867359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).