2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole

C12H21N3 — CID 134239617

IUPAC2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
SMILESCCCN1C2CC(C)=C(C)C=C2NN1C
InChIInChI=1S/C12H21N3/c1-5-6-15-12-8-10(3)9(2)7-11(12)13-14(15)4/h7,12-13H,5-6,8H2,1-4H3
InChIKeyNIXFXWJHQRDUJG-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.06
Rot. Bonds2

About 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole

2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole (PubChem CID 134239617) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole.

Molecular Properties

Compound Name2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
PubChem CID134239617
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
SMILESCCCN1C2CC(C)=C(C)C=C2NN1C
InChIInChI=1S/C12H21N3/c1-5-6-15-12-8-10(3)9(2)7-11(12)13-14(15)4/h7,12-13H,5-6,8H2,1-4H3
InChIKeyNIXFXWJHQRDUJG-UHFFFAOYSA-N
XLogP2.06
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methyl-1h-benzotriazole-d6
CID 134692208
3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole
CID 138535118
(Z)-3-[7-fluoro-1-(methylamino)-2,3,5,6-tetrahydroindol-4-yl]-N'-methylprop-1-ene-1,3-diamine
CID 156424087
3-Prop-2-enyl-1,2,7,7a-tetrahydrobenzotriazole
CID 134239586
6-methyl-N-(1-pyrrolidin-2-ylethenyl)cyclohexa-1,5-dien-1-amine
CID 137506947
2,5-Dimethyl-1,3,3a,4-tetrahydrobenzotriazole
CID 138535112
5,6-dimethyl-2,3,3a,4-tetrahydro-1H-benzotriazole
CID 142701475
Ethane;1-methyl-2-(4-methylcyclohexa-1,3-dien-1-yl)hydrazine;pyrrolidine
CID 143190924
2-methylidene-5-[(3E,5Z)-octa-1,3,5-trien-4-yl]pyrrolidin-1-amine
CID 154930732
3-Ethyl-1-methyl-2,4,5,6-tetrahydroindazol-6-amine
CID 156579240
1,2-Dimethyl-1-[(1-methyl-7,7a-dihydroindol-2-yl)methyl]hydrazine
CID 163838447
4-Ethyl-1-methyl-2-methylidene-6-pyrrolidin-2-ylpyridine
CID 167291663

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole?
The IUPAC name of 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole (CID 134239617) is 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole.
What is the SMILES notation for 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole?
The canonical SMILES for 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole is CCCN1C2CC(C)=C(C)C=C2NN1C.
What is the InChIKey of 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole?
The InChIKey is NIXFXWJHQRDUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-6-15-12-8-10(3)9(2)7-11(12)13-14(15)4/h7,12-13H,5-6,8H2,1-4H3.
What are the key properties of 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole?
2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole has a molecular weight of 207.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole is sourced from PubChem (CID 134239617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).