3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine

C9H13FN4 — CID 118130144

IUPAC3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1CC(N)=CC(N2C=CNN2)=C1F
InChIInChI=1S/C9H13FN4/c1-6-4-7(11)5-8(9(6)10)14-3-2-12-13-14/h2-3,5-6,12-13H,4,11H2,1H3
InChIKeyIFYIJCNMUNXQKR-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.85
Rot. Bonds1

About 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine

3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 118130144) has the molecular formula C9H13FN4 and a molecular weight of 196.23 g/mol. Its IUPAC name is 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID118130144
Molecular FormulaC9H13FN4
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1CC(N)=CC(N2C=CNN2)=C1F
InChIInChI=1S/C9H13FN4/c1-6-4-7(11)5-8(9(6)10)14-3-2-12-13-14/h2-3,5-6,12-13H,4,11H2,1H3
InChIKeyIFYIJCNMUNXQKR-UHFFFAOYSA-N
XLogP0.85
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine (CID 118130144) is 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine is CC1CC(N)=CC(N2C=CNN2)=C1F.
What is the InChIKey of 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is IFYIJCNMUNXQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4/c1-6-4-7(11)5-8(9(6)10)14-3-2-12-13-14/h2-3,5-6,12-13H,4,11H2,1H3.
What are the key properties of 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 196.23 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydrotriazol-3-yl)-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 118130144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).