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

C9H12FN3 — CID 143610074

IUPAC3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
SMILESCC1=CNNN1C1=CCCC=C1F
InChIInChI=1S/C9H12FN3/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10/h4-6,11-12H,2-3H2,1H3
InChIKeyCBGMACPVRPDLBN-UHFFFAOYSA-N
MW181.21 g/mol
LogP1.70
Rot. Bonds1

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

3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole (PubChem CID 143610074) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole.

Molecular Properties

Compound Name3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
PubChem CID143610074
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
SMILESCC1=CNNN1C1=CCCC=C1F
InChIInChI=1S/C9H12FN3/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10/h4-6,11-12H,2-3H2,1H3
InChIKeyCBGMACPVRPDLBN-UHFFFAOYSA-N
XLogP1.70
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N,5-dimethyl-2-methylidenepyridin-1-amine
CID 147857381
Ethane;3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole
CID 143610073

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The IUPAC name of 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole (CID 143610074) is 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole.
What is the SMILES notation for 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The canonical SMILES for 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole is CC1=CNNN1C1=CCCC=C1F.
What is the InChIKey of 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
The InChIKey is CBGMACPVRPDLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3/c1-7-6-11-12-13(7)9-5-3-2-4-8(9)10/h4-6,11-12H,2-3H2,1H3.
What are the key properties of 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole?
3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole has a molecular weight of 181.21 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluorocyclohexa-1,5-dien-1-yl)-4-methyl-1,2-dihydrotriazole is sourced from PubChem (CID 143610074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).