5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole

C8H13N3 — CID 142701475

IUPAC5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole
SMILESCC1=C(C)CC2NNNC2=C1
InChIInChI=1S/C8H13N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3,8-11H,4H2,1-2H3
InChIKeyVFDGYLBKCPCHKA-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.59
Rot. Bonds

About 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole

5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole (PubChem CID 142701475) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole.

Molecular Properties

Compound Name5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole
PubChem CID142701475
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole
SMILESCC1=C(C)CC2NNNC2=C1
InChIInChI=1S/C8H13N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3,8-11H,4H2,1-2H3
InChIKeyVFDGYLBKCPCHKA-UHFFFAOYSA-N
XLogP0.59
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1h-benzotriazole-d6
CID 134692208
Tetrahydrobenzotriazole
CID 21939361
7-Tetrahydroindazole
CID 123449298
Hexahydro-1,2,3-benzotriazole
CID 132279001
5,6-Difluoro-2,4-dimethyl-1,3,3a,4-tetrahydrobenzotriazole
CID 134239589
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-2,7a-dihydro-1H-indazole
CID 118281576
5-Methylidene-1,2,4,6-tetrahydroindazole
CID 123991323
3-methyl-2,3,5,6-tetrahydro-1H-indazole
CID 126583633
2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
CID 134239617

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The IUPAC name of 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole (CID 142701475) is 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole.
What is the SMILES notation for 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The canonical SMILES for 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole is CC1=C(C)CC2NNNC2=C1.
What is the InChIKey of 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
The InChIKey is VFDGYLBKCPCHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3,8-11H,4H2,1-2H3.
What are the key properties of 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole?
5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole has a molecular weight of 151.21 g/mol, XLogP of 0.59, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole is sourced from PubChem (CID 142701475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).