(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine

C18H21FN4O — CID 97117751

IUPAC(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc([C@H](Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1
InChIInChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3/t17-/m0/s1
InChIKeyCDHCAZBGFKVEMV-KRWDZBQOSA-N
MW328.39 g/mol
LogP3.60
Rot. Bonds5

About (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine

(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine (PubChem CID 97117751) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
PubChem CID97117751
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine
SMILESCc1ccc([C@H](Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1
InChIInChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3/t17-/m0/s1
InChIKeyCDHCAZBGFKVEMV-KRWDZBQOSA-N
XLogP3.60
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The IUPAC name of (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine (CID 97117751) is (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine.
What is the SMILES notation for (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The canonical SMILES for (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine is Cc1ccc([C@H](Cn2cc(-c3cccc(F)c3C)nn2)N(C)C)o1.
What is the InChIKey of (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
The InChIKey is CDHCAZBGFKVEMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-8-9-18(24-12)17(22(3)4)11-23-10-16(20-21-23)14-6-5-7-15(19)13(14)2/h5-10,17H,11H2,1-4H3/t17-/m0/s1.
What are the key properties of (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine?
(1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine has a molecular weight of 328.39 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(3-fluoro-2-methylphenyl)triazol-1-yl]-N,N-dimethyl-1-(5-methylfuran-2-yl)ethanamine is sourced from PubChem (CID 97117751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).