(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

C17H23FN4O — CID 146512162

IUPAC(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(C(C)(C)C)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)16-20-15(22(4)21-16)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9H,10-11,19H2,1-4H3/b12-9+
InChIKeyMDDFGWNASJQALX-FMIVXFBMSA-N
MW318.40 g/mol
LogP2.97
Rot. Bonds5

About (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine

(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (PubChem CID 146512162) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
PubChem CID146512162
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
SMILESCn1nc(C(C)(C)C)nc1-c1ccc(OC/C(=C/F)CN)cc1
InChIInChI=1S/C17H23FN4O/c1-17(2,3)16-20-15(22(4)21-16)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9H,10-11,19H2,1-4H3/b12-9+
InChIKeyMDDFGWNASJQALX-FMIVXFBMSA-N
XLogP2.97
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The IUPAC name of (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine (CID 146512162) is (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine.
What is the SMILES notation for (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The canonical SMILES for (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is Cn1nc(C(C)(C)C)nc1-c1ccc(OC/C(=C/F)CN)cc1.
What is the InChIKey of (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
The InChIKey is MDDFGWNASJQALX-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-17(2,3)16-20-15(22(4)21-16)13-5-7-14(8-6-13)23-11-12(9-18)10-19/h5-9H,10-11,19H2,1-4H3/b12-9+.
What are the key properties of (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine?
(E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine has a molecular weight of 318.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine is sourced from PubChem (CID 146512162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).