(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

C16H16Cl2N4O — CID 164641168

IUPAC(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc([C@H](C)NCc2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1
InChIInChI=1S/C16H16Cl2N4O/c1-9(16-20-10(2)21-22-16)19-8-11-6-7-14(23-11)12-4-3-5-13(17)15(12)18/h3-7,9,19H,8H2,1-2H3,(H,20,21,22)/t9-/m0/s1
InChIKeyUGFQMOGFKQTHIW-VIFPVBQESA-N
MW351.24 g/mol
LogP4.53
Rot. Bonds5

About (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine

(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 164641168) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID164641168
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCc1nc([C@H](C)NCc2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1
InChIInChI=1S/C16H16Cl2N4O/c1-9(16-20-10(2)21-22-16)19-8-11-6-7-14(23-11)12-4-3-5-13(17)15(12)18/h3-7,9,19H,8H2,1-2H3,(H,20,21,22)/t9-/m0/s1
InChIKeyUGFQMOGFKQTHIW-VIFPVBQESA-N
XLogP4.53
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 164641168) is (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is Cc1nc([C@H](C)NCc2ccc(-c3cccc(Cl)c3Cl)o2)n[nH]1.
What is the InChIKey of (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is UGFQMOGFKQTHIW-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c1-9(16-20-10(2)21-22-16)19-8-11-6-7-14(23-11)12-4-3-5-13(17)15(12)18/h3-7,9,19H,8H2,1-2H3,(H,20,21,22)/t9-/m0/s1.
What are the key properties of (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine?
(1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 351.24 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-(2,3-dichlorophenyl)furan-2-yl]methyl]-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 164641168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).