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

C17H24ClFN4O — CID 162314655

IUPAC(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(C)(C)C
InChIInChI=1S/C17H23FN4O.ClH/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19;/h5-9H,10-11,19H2,1-4H3;1H/b12-9+;
InChIKeyABTRVTDPSBBEMD-NBYYMMLRSA-N
MW354.86 g/mol
LogP3.39
Rot. Bonds5

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

(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (PubChem CID 162314655) has the molecular formula C17H24ClFN4O and a molecular weight of 354.86 g/mol. Its IUPAC name is (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
PubChem CID162314655
Molecular FormulaC17H24ClFN4O
Molecular Weight354.86 g/mol
Exact Mass354.16
IUPAC Name(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
SMILESCl.Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(C)(C)C
InChIInChI=1S/C17H23FN4O.ClH/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19;/h5-9H,10-11,19H2,1-4H3;1H/b12-9+;
InChIKeyABTRVTDPSBBEMD-NBYYMMLRSA-N
XLogP3.39
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.39
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-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride (CID 162314655) is (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is Cl.Cn1nc(-c2ccc(OC/C(=C/F)CN)cc2)nc1C(C)(C)C.
What is the InChIKey of (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
The InChIKey is ABTRVTDPSBBEMD-NBYYMMLRSA-N. The full InChI is InChI=1S/C17H23FN4O.ClH/c1-17(2,3)16-20-15(21-22(16)4)13-5-7-14(8-6-13)23-11-12(9-18)10-19;/h5-9H,10-11,19H2,1-4H3;1H/b12-9+;.
What are the key properties of (E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride?
(E)-2-[[4-(5-tert-butyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride has a molecular weight of 354.86 g/mol, XLogP of 3.39, 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-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 162314655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).