(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine

C18H21F3N4 — CID 130374190

IUPAC(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine
SMILESC=C/C(=C\N1CC(CCCc2ccccc2)=NN=C1C)NC(F)(F)F
InChIInChI=1S/C18H21F3N4/c1-3-16(22-18(19,20)21)12-25-13-17(24-23-14(25)2)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,12,22H,1,7,10-11,13H2,2H3/b16-12+
InChIKeyPSCPVRCQIRLTJH-FOWTUZBSSA-N
MW350.39 g/mol
LogP4.24
Rot. Bonds7

About (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine

(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine (PubChem CID 130374190) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine
PubChem CID130374190
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine
SMILESC=C/C(=C\N1CC(CCCc2ccccc2)=NN=C1C)NC(F)(F)F
InChIInChI=1S/C18H21F3N4/c1-3-16(22-18(19,20)21)12-25-13-17(24-23-14(25)2)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,12,22H,1,7,10-11,13H2,2H3/b16-12+
InChIKeyPSCPVRCQIRLTJH-FOWTUZBSSA-N
XLogP4.24
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine (CID 130374190) is (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine is C=C/C(=C\N1CC(CCCc2ccccc2)=NN=C1C)NC(F)(F)F.
What is the InChIKey of (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine?
The InChIKey is PSCPVRCQIRLTJH-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-3-16(22-18(19,20)21)12-25-13-17(24-23-14(25)2)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,12,22H,1,7,10-11,13H2,2H3/b16-12+.
What are the key properties of (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine?
(1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine has a molecular weight of 350.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[3-methyl-6-(3-phenylpropyl)-5H-1,2,4-triazin-4-yl]-N-(trifluoromethyl)buta-1,3-dien-2-amine is sourced from PubChem (CID 130374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).