4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine

C17H27FN4 — CID 143074980

IUPAC4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine
SMILESC/C=C\C(F)C=C/C=C(\C)c1nc(C)n(CCC(C)(C)N)n1
InChIInChI=1S/C17H27FN4/c1-6-8-15(18)10-7-9-13(2)16-20-14(3)22(21-16)12-11-17(4,5)19/h6-10,15H,11-12,19H2,1-5H3/b8-6-,10-7?,13-9+
InChIKeyPQCUGZFBNBJZHI-CNZCKOKYSA-N
MW306.43 g/mol
LogP3.59
Rot. Bonds7

About 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine

4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine (PubChem CID 143074980) has the molecular formula C17H27FN4 and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine.

Molecular Properties

Compound Name4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine
PubChem CID143074980
Molecular FormulaC17H27FN4
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine
SMILESC/C=C\C(F)C=C/C=C(\C)c1nc(C)n(CCC(C)(C)N)n1
InChIInChI=1S/C17H27FN4/c1-6-8-15(18)10-7-9-13(2)16-20-14(3)22(21-16)12-11-17(4,5)19/h6-10,15H,11-12,19H2,1-5H3/b8-6-,10-7?,13-9+
InChIKeyPQCUGZFBNBJZHI-CNZCKOKYSA-N
XLogP3.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,8-Dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine
CID 91513834
5-(2,5-Dimethyl-1,2,4-triazol-3-yl)-3-ethyl-6-methyl-1,2-dihydropyridine
CID 141127060
2-[(5E)-4-(5-cyclohepta-1,3,5-trien-1-yl-1-methyl-1,2,4-triazol-3-yl)cycloocta-1,5,7-trien-1-yl]-N'-(dimethylamino)-N-methylideneethanimidamide
CID 173967268
N,N-dimethyl-2-[5-methyl-4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 166073405

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine?
The IUPAC name of 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine (CID 143074980) is 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine.
What is the SMILES notation for 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine?
The canonical SMILES for 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine is C/C=C\C(F)C=C/C=C(\C)c1nc(C)n(CCC(C)(C)N)n1.
What is the InChIKey of 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine?
The InChIKey is PQCUGZFBNBJZHI-CNZCKOKYSA-N. The full InChI is InChI=1S/C17H27FN4/c1-6-8-15(18)10-7-9-13(2)16-20-14(3)22(21-16)12-11-17(4,5)19/h6-10,15H,11-12,19H2,1-5H3/b8-6-,10-7?,13-9+.
What are the key properties of 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine?
4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine has a molecular weight of 306.43 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2E,7Z)-6-fluoronona-2,4,7-trien-2-yl]-5-methyl-1,2,4-triazol-1-yl]-2-methylbutan-2-amine is sourced from PubChem (CID 143074980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).