(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine

C11H13F3N4S — CID 138660935

IUPAC(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine
SMILESC/C=C(C(=C/C(=C\N)SC)\C(F)(F)F)/n1ccnn1
InChIInChI=1S/C11H13F3N4S/c1-3-10(18-5-4-16-17-18)9(11(12,13)14)6-8(7-15)19-2/h3-7H,15H2,1-2H3/b8-7+,9-6+,10-3+
InChIKeyFTRNZTXZCHBHAU-SXDDYREGSA-N
MW290.31 g/mol
LogP2.79
Rot. Bonds4

About (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine

(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine (PubChem CID 138660935) has the molecular formula C11H13F3N4S and a molecular weight of 290.31 g/mol. Its IUPAC name is (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine
PubChem CID138660935
Molecular FormulaC11H13F3N4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine
SMILESC/C=C(C(=C/C(=C\N)SC)\C(F)(F)F)/n1ccnn1
InChIInChI=1S/C11H13F3N4S/c1-3-10(18-5-4-16-17-18)9(11(12,13)14)6-8(7-15)19-2/h3-7H,15H2,1-2H3/b8-7+,9-6+,10-3+
InChIKeyFTRNZTXZCHBHAU-SXDDYREGSA-N
XLogP2.79
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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[5-fluoro-4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]-(triazol-1-yl)methanone
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2-(triazol-1-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
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N,N-dimethylformamide;1-hydroxytriazole
CID 174891213
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bis(dimethylamino)-[methyl(triazole-1-carbonyl)amino]phosphanium hexafluorophosphate
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CID 91052531

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine (CID 138660935) is (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine is C/C=C(C(=C/C(=C\N)SC)\C(F)(F)F)/n1ccnn1.
What is the InChIKey of (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine?
The InChIKey is FTRNZTXZCHBHAU-SXDDYREGSA-N. The full InChI is InChI=1S/C11H13F3N4S/c1-3-10(18-5-4-16-17-18)9(11(12,13)14)6-8(7-15)19-2/h3-7H,15H2,1-2H3/b8-7+,9-6+,10-3+.
What are the key properties of (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine?
(1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine has a molecular weight of 290.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E)-2-methylsulfanyl-5-(triazol-1-yl)-4-(trifluoromethyl)hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 138660935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).