5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole

C15H13N3 — CID 155935491

IUPAC5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole
SMILES[2H]c1c(-c2ccccc2)nnn1C([2H])([2H])c1ccccc1
InChIInChI=1S/C15H13N3/c1-3-7-13(8-4-1)11-18-12-15(16-17-18)14-9-5-2-6-10-14/h1-10,12H,11H2/i11D2,12D
InChIKeyGANAQXGHGKBVKP-GCNXMRAWSA-N
MW238.31 g/mol
LogP2.99
Rot. Bonds3

About 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole

5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole (PubChem CID 155935491) has the molecular formula C15H13N3 and a molecular weight of 238.31 g/mol. Its IUPAC name is 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole.

Molecular Properties

Compound Name5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole
PubChem CID155935491
Molecular FormulaC15H13N3
Molecular Weight238.31 g/mol
Exact Mass238.13
IUPAC Name5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole
SMILES[2H]c1c(-c2ccccc2)nnn1C([2H])([2H])c1ccccc1
InChIInChI=1S/C15H13N3/c1-3-7-13(8-4-1)11-18-12-15(16-17-18)14-9-5-2-6-10-14/h1-10,12H,11H2/i11D2,12D
InChIKeyGANAQXGHGKBVKP-GCNXMRAWSA-N
XLogP2.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-deuterio-4-phenyltriazol-1-yl)propan-1-ol
CID 102338453
2-[6-(5-deuterio-4-phenyltriazol-1-yl)hexyl]isoindole-1,3-dione
CID 102338449
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[3-tert-butyl-5-(5-deuterio-4-phenyltriazol-1-yl)phenyl]-5-deuterio-4-phenyltriazole
CID 102338450
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
1-methyl-4-phenyltriazole
CID 11309663
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-[2,2,3,3,4,4,5,5-octafluoro-6-(4-phenyltriazol-1-yl)hexyl]-4-phenyltriazole
CID 118906956
1-(2-methoxyethyl)-4-phenyltriazole
CID 50852603
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386

Frequently Asked Questions

What is the IUPAC name of 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole?
The IUPAC name of 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole (CID 155935491) is 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole.
What is the SMILES notation for 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole?
The canonical SMILES for 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole is [2H]c1c(-c2ccccc2)nnn1C([2H])([2H])c1ccccc1.
What is the InChIKey of 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole?
The InChIKey is GANAQXGHGKBVKP-GCNXMRAWSA-N. The full InChI is InChI=1S/C15H13N3/c1-3-7-13(8-4-1)11-18-12-15(16-17-18)14-9-5-2-6-10-14/h1-10,12H,11H2/i11D2,12D.
What are the key properties of 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole?
5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole has a molecular weight of 238.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-1-[dideuterio(phenyl)methyl]-4-phenyltriazole is sourced from PubChem (CID 155935491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).