1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole

C7H11N3 — CID 134692208

IUPAC1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole
SMILES[2H]N1C2=CC=C(C)C([2H])([2H])C2([2H])N([2H])N1[2H]
InChIInChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-3,7-10H,4H2,1H3/i4D2,7D/hD3
InChIKeyOFBWFHZWGNQDDR-ZBDRYARFSA-N
MW143.22 g/mol
LogP0.20
Rot. Bonds

About 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole

1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole (PubChem CID 134692208) has the molecular formula C7H11N3 and a molecular weight of 143.22 g/mol. Its IUPAC name is 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole.

Molecular Properties

Compound Name1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole
PubChem CID134692208
Molecular FormulaC7H11N3
Molecular Weight143.22 g/mol
Exact Mass143.13
IUPAC Name1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole
SMILES[2H]N1C2=CC=C(C)C([2H])([2H])C2([2H])N([2H])N1[2H]
InChIInChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-3,7-10H,4H2,1H3/i4D2,7D/hD3
InChIKeyOFBWFHZWGNQDDR-ZBDRYARFSA-N
XLogP0.20
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.22
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydrobenzotriazole
CID 21939361
7-Tetrahydroindazole
CID 123449298
Hexahydro-1,2,3-benzotriazole
CID 132279001
Benzotriazol-d6
CID 169408722
1,2,3,3a,4,5-Hexahydroindeno[2,1-e]benzotriazole
CID 87601946
2,3,7,7a-tetrahydro-1H-indazole
CID 90688133
3-methyl-2,3,5,6-tetrahydro-1H-indazole
CID 126583633
2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
CID 134239617
2,5-Dimethyl-1,3,3a,4-tetrahydrobenzotriazole
CID 138535112
2,3,4,5-tetrahydro-1H-indazole;hydrochloride
CID 141584525
2,3,5,6-tetrahydro-1H-indazole
CID 142468583
6-methyl-2,3,3a,4-tetrahydro-1H-benzotriazole
CID 142701474

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole?
The IUPAC name of 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole (CID 134692208) is 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole.
What is the SMILES notation for 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole?
The canonical SMILES for 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole is [2H]N1C2=CC=C(C)C([2H])([2H])C2([2H])N([2H])N1[2H].
What is the InChIKey of 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole?
The InChIKey is OFBWFHZWGNQDDR-ZBDRYARFSA-N. The full InChI is InChI=1S/C7H11N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-3,7-10H,4H2,1H3/i4D2,7D/hD3.
What are the key properties of 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole?
1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole has a molecular weight of 143.22 g/mol, XLogP of 0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,4-hexadeuterio-5-methylbenzotriazole is sourced from PubChem (CID 134692208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).