ethane;2-methyl-4,5-dihydrobenzotriazole

C9H15N3 — CID 142875406

IUPACethane;2-methyl-4,5-dihydrobenzotriazole
SMILESCC.Cn1nc2c(n1)CCC=C2
InChIInChI=1S/C7H9N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2,4H,3,5H2,1H3;1-2H3
InChIKeyDGAVVDWJIKCMNM-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.80
Rot. Bonds

About ethane;2-methyl-4,5-dihydrobenzotriazole

ethane;2-methyl-4,5-dihydrobenzotriazole (PubChem CID 142875406) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is ethane;2-methyl-4,5-dihydrobenzotriazole.

Molecular Properties

Compound Nameethane;2-methyl-4,5-dihydrobenzotriazole
PubChem CID142875406
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Nameethane;2-methyl-4,5-dihydrobenzotriazole
SMILESCC.Cn1nc2c(n1)CCC=C2
InChIInChI=1S/C7H9N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2,4H,3,5H2,1H3;1-2H3
InChIKeyDGAVVDWJIKCMNM-UHFFFAOYSA-N
XLogP1.80
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-prop-1-enyl-4,5-dihydrobenzimidazole
CID 77379270
2-tert-butyl-3-methyl-4,5-dihydrobenzimidazole
CID 59096667
5,6-dihydroquinoline;ethane
CID 142006347
1-(6,7-dihydrobenzimidazol-1-yl)propan-2-one
CID 143143975
2-methyl-4,5-dihydro-1,3-benzoxazole
CID 123308779
4,5-dihydro-1,3-benzoxazol-2-amine
CID 131993927
5,6-dihydroquinolin-2-yl(methyl)phosphane;ethane
CID 143240842
4-methyl-5,6-dihydroimidazo[1,2-a]benzimidazole
CID 146531751
2,4-dimethyl-5,6-dihydroquinolin-3-ol
CID 123660793
4,5-dihydro-1,3-benzothiazole-2-carbaldehyde
CID 156849646
2-tert-butyl-6,7-dihydro-1,3-benzothiazole
CID 139363555
2-propan-2-yl-7,8-dihydroquinoline
CID 89161554

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4,5-dihydrobenzotriazole?
The IUPAC name of ethane;2-methyl-4,5-dihydrobenzotriazole (CID 142875406) is ethane;2-methyl-4,5-dihydrobenzotriazole.
What is the SMILES notation for ethane;2-methyl-4,5-dihydrobenzotriazole?
The canonical SMILES for ethane;2-methyl-4,5-dihydrobenzotriazole is CC.Cn1nc2c(n1)CCC=C2.
What is the InChIKey of ethane;2-methyl-4,5-dihydrobenzotriazole?
The InChIKey is DGAVVDWJIKCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3.C2H6/c1-10-8-6-4-2-3-5-7(6)9-10;1-2/h2,4H,3,5H2,1H3;1-2H3.
What are the key properties of ethane;2-methyl-4,5-dihydrobenzotriazole?
ethane;2-methyl-4,5-dihydrobenzotriazole has a molecular weight of 165.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4,5-dihydrobenzotriazole is sourced from PubChem (CID 142875406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).