4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole

C12H19F2N3 — CID 121277551

IUPAC4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole
SMILESC=C/C(C1=C(C(F)(F)CC)NNN1)=C(/C)CC
InChIInChI=1S/C12H19F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h6,15-17H,2,5,7H2,1,3-4H3/b9-8+
InChIKeyBAFCKJATXBHINB-CMDGGOBGSA-N
MW243.30 g/mol
LogP2.77
Rot. Bonds5

About 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole

4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole (PubChem CID 121277551) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole.

Molecular Properties

Compound Name4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole
PubChem CID121277551
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole
SMILESC=C/C(C1=C(C(F)(F)CC)NNN1)=C(/C)CC
InChIInChI=1S/C12H19F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h6,15-17H,2,5,7H2,1,3-4H3/b9-8+
InChIKeyBAFCKJATXBHINB-CMDGGOBGSA-N
XLogP2.77
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole 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 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole?
The IUPAC name of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole (CID 121277551) is 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole.
What is the SMILES notation for 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole?
The canonical SMILES for 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole is C=C/C(C1=C(C(F)(F)CC)NNN1)=C(/C)CC.
What is the InChIKey of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole?
The InChIKey is BAFCKJATXBHINB-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h6,15-17H,2,5,7H2,1,3-4H3/b9-8+.
What are the key properties of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole?
4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole has a molecular weight of 243.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3-dien-3-yl]-2,3-dihydro-1H-triazole is sourced from PubChem (CID 121277551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).