(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine

C15H24F2N4 — CID 123228896

IUPAC(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine
SMILESC=C(/C(=C/c1nc(CCC)n(C)n1)CC)N(C)CC(F)F
InChIInChI=1S/C15H24F2N4/c1-6-8-15-18-14(19-21(15)5)9-12(7-2)11(3)20(4)10-13(16)17/h9,13H,3,6-8,10H2,1-2,4-5H3/b12-9+
InChIKeyCUTXUNJHJVAGMS-FMIVXFBMSA-N
MW298.38 g/mol
LogP3.27
Rot. Bonds8

About (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine

(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine (PubChem CID 123228896) has the molecular formula C15H24F2N4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine.

Molecular Properties

Compound Name(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine
PubChem CID123228896
Molecular FormulaC15H24F2N4
Molecular Weight298.38 g/mol
Exact Mass298.20
IUPAC Name(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine
SMILESC=C(/C(=C/c1nc(CCC)n(C)n1)CC)N(C)CC(F)F
InChIInChI=1S/C15H24F2N4/c1-6-8-15-18-14(19-21(15)5)9-12(7-2)11(3)20(4)10-13(16)17/h9,13H,3,6-8,10H2,1-2,4-5H3/b12-9+
InChIKeyCUTXUNJHJVAGMS-FMIVXFBMSA-N
XLogP3.27
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexa-1,5-dien-1-yl-4-[(E)-2-[3-(difluoromethyl)-5-ethenyl-1,2,4-triazol-4-yl]ethenyl]-N-methylcyclohexa-1,5-dien-1-amine
CID 144130368
(5Z,7Z)-N-[(Z)-2-[5-(cyclopropylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1,1,1-trifluoropent-2-en-3-yl]-N,3-dimethyl-4-methylidenenona-5,7-dien-1-amine
CID 144891518
4-[1-[(3E,5Z)-9,9-difluorodeca-1,3,5-trien-4-yl]-1,2,4-triazol-3-yl]cyclohepta-2,4-dien-1-amine
CID 156300485
3-(difluoromethyl)-5-[(3Z)-penta-1,3-dien-3-yl]-4-[(E)-prop-1-enyl]-1,2,4-triazole
CID 148105416
5-(2,5-Dimethyl-1,2,4-triazol-3-yl)-3-ethyl-6-methyl-1,2-dihydropyridine
CID 141127060
5-Cyclohexa-1,5-dien-1-yl-3-methyl-1-propan-2-yl-1,2,4-triazole
CID 141302367
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine
CID 142265863
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333572

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine?
The IUPAC name of (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine (CID 123228896) is (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine.
What is the SMILES notation for (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine?
The canonical SMILES for (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine is C=C(/C(=C/c1nc(CCC)n(C)n1)CC)N(C)CC(F)F.
What is the InChIKey of (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine?
The InChIKey is CUTXUNJHJVAGMS-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H24F2N4/c1-6-8-15-18-14(19-21(15)5)9-12(7-2)11(3)20(4)10-13(16)17/h9,13H,3,6-8,10H2,1-2,4-5H3/b12-9+.
What are the key properties of (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine?
(3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine has a molecular weight of 298.38 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(2,2-difluoroethyl)-N-methyl-3-[(1-methyl-5-propyl-1,2,4-triazol-3-yl)methylidene]pent-1-en-2-amine is sourced from PubChem (CID 123228896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).