ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole

C11H18FN3 — CID 143610073

IUPACethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
SMILESCC.CC1=CNNN1C1=CCCC=C1F
InChIInChI=1S/C9H12FN3.C2H6/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10;1-2/h4-6,11-12H,2-3H2,1H3;1-2H3
InChIKeyXRANVVJGPNDHNV-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.73
Rot. Bonds1

About ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole

ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole (PubChem CID 143610073) has the molecular formula C11H18FN3 and a molecular weight of 211.28 g/mol. Its IUPAC name is ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole.

Molecular Properties

Compound Nameethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
PubChem CID143610073
Molecular FormulaC11H18FN3
Molecular Weight211.28 g/mol
Exact Mass211.15
IUPAC Nameethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
SMILESCC.CC1=CNNN1C1=CCCC=C1F
InChIInChI=1S/C9H12FN3.C2H6/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10;1-2/h4-6,11-12H,2-3H2,1H3;1-2H3
InChIKeyXRANVVJGPNDHNV-UHFFFAOYSA-N
XLogP2.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-Fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
CID 143610074
3-fluoro-N,5-dimethyl-2-methylidenepyridin-1-amine
CID 147857381
1-[(2Z)-2-butan-2-ylidene-4-ethyl-1-pyridinyl]-2-methylhydrazine
CID 169949467

Frequently Asked Questions

What is the IUPAC name of ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The IUPAC name of ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole (CID 143610073) is ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole.
What is the SMILES notation for ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The canonical SMILES for ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole is CC.CC1=CNNN1C1=CCCC=C1F.
What is the InChIKey of ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The InChIKey is XRANVVJGPNDHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3.C2H6/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10;1-2/h4-6,11-12H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole has a molecular weight of 211.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole is sourced from PubChem (CID 143610073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).