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

C12H17F2N3 — CID 129041434

IUPAC4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole
SMILESC=C/C(C)=C(\C=C)C1=C(C(F)(F)CC)NNN1
InChIInChI=1S/C12H17F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h5-6,15-17H,1-2,7H2,3-4H3/b9-8+
InChIKeyFRRLCPPLSDEHGA-CMDGGOBGSA-N
MW241.28 g/mol
LogP2.54
Rot. Bonds5

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

4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole (PubChem CID 129041434) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole.

Molecular Properties

Compound Name4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole
PubChem CID129041434
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole
SMILESC=C/C(C)=C(\C=C)C1=C(C(F)(F)CC)NNN1
InChIInChI=1S/C12H17F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h5-6,15-17H,1-2,7H2,3-4H3/b9-8+
InChIKeyFRRLCPPLSDEHGA-CMDGGOBGSA-N
XLogP2.54
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole?
The IUPAC name of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole (CID 129041434) is 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole.
What is the SMILES notation for 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole?
The canonical SMILES for 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole is C=C/C(C)=C(\C=C)C1=C(C(F)(F)CC)NNN1.
What is the InChIKey of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole?
The InChIKey is FRRLCPPLSDEHGA-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-5-8(4)9(6-2)10-11(16-17-15-10)12(13,14)7-3/h5-6,15-17H,1-2,7H2,3-4H3/b9-8+.
What are the key properties of 4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole?
4-(1,1-difluoropropyl)-5-[(3E)-4-methylhexa-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole has a molecular weight of 241.28 g/mol, XLogP of 2.54, 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-1,3,5-trien-3-yl]-2,3-dihydro-1H-triazole is sourced from PubChem (CID 129041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).