(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

C15H19FN4O — CID 162369067

IUPAC(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCCCc1nc(-c2ccc(OC/C(=C\F)CN)cc2)n[nH]1
InChIInChI=1S/C15H19FN4O/c1-2-3-14-18-15(20-19-14)12-4-6-13(7-5-12)21-10-11(8-16)9-17/h4-8H,2-3,9-10,17H2,1H3,(H,18,19,20)/b11-8-
InChIKeyPBSJLDJIZNGSSG-FLIBITNWSA-N
MW290.34 g/mol
LogP2.62
Rot. Bonds7

About (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine

(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (PubChem CID 162369067) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
PubChem CID162369067
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
SMILESCCCc1nc(-c2ccc(OC/C(=C\F)CN)cc2)n[nH]1
InChIInChI=1S/C15H19FN4O/c1-2-3-14-18-15(20-19-14)12-4-6-13(7-5-12)21-10-11(8-16)9-17/h4-8H,2-3,9-10,17H2,1H3,(H,18,19,20)/b11-8-
InChIKeyPBSJLDJIZNGSSG-FLIBITNWSA-N
XLogP2.62
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine (CID 162369067) is (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is CCCc1nc(-c2ccc(OC/C(=C\F)CN)cc2)n[nH]1.
What is the InChIKey of (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
The InChIKey is PBSJLDJIZNGSSG-FLIBITNWSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-2-3-14-18-15(20-19-14)12-4-6-13(7-5-12)21-10-11(8-16)9-17/h4-8H,2-3,9-10,17H2,1H3,(H,18,19,20)/b11-8-.
What are the key properties of (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine?
(Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine has a molecular weight of 290.34 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-2-[[4-(5-propyl-1H-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine is sourced from PubChem (CID 162369067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).