1-butan-2-yl-5,6-dihydrobenzotriazole;ethane

C12H21N3 — CID 165130768

IUPAC1-butan-2-yl-5,6-dihydrobenzotriazole;ethane
SMILESCC.CCC(C)n1nnc2c1=CCCC=2
InChIInChI=1S/C10H15N3.C2H6/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyPYZZGYQMXQSRCR-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.63
Rot. Bonds2

About 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane

1-butan-2-yl-5,6-dihydrobenzotriazole;ethane (PubChem CID 165130768) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane.

Molecular Properties

Compound Name1-butan-2-yl-5,6-dihydrobenzotriazole;ethane
PubChem CID165130768
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-butan-2-yl-5,6-dihydrobenzotriazole;ethane
SMILESCC.CCC(C)n1nnc2c1=CCCC=2
InChIInChI=1S/C10H15N3.C2H6/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13;1-2/h6-8H,3-5H2,1-2H3;1-2H3
InChIKeyPYZZGYQMXQSRCR-UHFFFAOYSA-N
XLogP1.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Tert-butyl-5-fluoro-3a,4-dihydrobenzotriazole
CID 138535171
6-Fluoro-1-prop-2-enyl-3a,4-dihydrobenzotriazole
CID 146594720
1-Butyl-6-fluoro-3a,4-dihydrobenzotriazole
CID 146594721
1-Propan-2-yl-3a,7a-dihydrobenzotriazole
CID 59299600
4-Methyl-1-(4-methylhepta-1,3,5-trien-2-yl)-4,5-dihydrotriazole
CID 123412705
7-Methyl-3-propan-2-yl-3a,4-dihydrobenzotriazole
CID 134239562
5-Methyl-3-prop-2-enyl-3a,4-dihydrobenzotriazole
CID 134239613
1-Ethyl-6-methyl-3a,4-dihydrobenzotriazole
CID 138535114
1-(2,2-Dimethylpropyl)-3a,4-dihydrobenzotriazole
CID 146593641
1-Ethyl-3a,4-dihydrobenzotriazol-5-amine
CID 146594071
3-methyl-3aH-benzotriazole
CID 152749361
5-methyl-1-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydrotriazole
CID 164135006

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane?
The IUPAC name of 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane (CID 165130768) is 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane.
What is the SMILES notation for 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane?
The canonical SMILES for 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane is CC.CCC(C)n1nnc2c1=CCCC=2.
What is the InChIKey of 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane?
The InChIKey is PYZZGYQMXQSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3.C2H6/c1-3-8(2)13-10-7-5-4-6-9(10)11-12-13;1-2/h6-8H,3-5H2,1-2H3;1-2H3.
What are the key properties of 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane?
1-butan-2-yl-5,6-dihydrobenzotriazole;ethane has a molecular weight of 207.32 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5,6-dihydrobenzotriazole;ethane is sourced from PubChem (CID 165130768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).