(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine

C17H23ClN4O — CID 6479470

IUPAC(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine
SMILESCCC(C)Oc1ccc(Cl)cc1/C(=C\CN(C)C)n1cncn1
InChIInChI=1S/C17H23ClN4O/c1-5-13(2)23-17-7-6-14(18)10-15(17)16(8-9-21(3)4)22-12-19-11-20-22/h6-8,10-13H,5,9H2,1-4H3/b16-8+
InChIKeyAOEWUUHKHWYFPG-LZYBPNLTSA-N
MW334.85 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine

(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine (PubChem CID 6479470) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine
PubChem CID6479470
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine
SMILESCCC(C)Oc1ccc(Cl)cc1/C(=C\CN(C)C)n1cncn1
InChIInChI=1S/C17H23ClN4O/c1-5-13(2)23-17-7-6-14(18)10-15(17)16(8-9-21(3)4)22-12-19-11-20-22/h6-8,10-13H,5,9H2,1-4H3/b16-8+
InChIKeyAOEWUUHKHWYFPG-LZYBPNLTSA-N
XLogP3.56
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine (CID 6479470) is (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine is CCC(C)Oc1ccc(Cl)cc1/C(=C\CN(C)C)n1cncn1.
What is the InChIKey of (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine?
The InChIKey is AOEWUUHKHWYFPG-LZYBPNLTSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-5-13(2)23-17-7-6-14(18)10-15(17)16(8-9-21(3)4)22-12-19-11-20-22/h6-8,10-13H,5,9H2,1-4H3/b16-8+.
What are the key properties of (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine?
(E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine has a molecular weight of 334.85 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-butan-2-yloxy-5-chlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-amine is sourced from PubChem (CID 6479470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).