(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

C18H19ClN4O — CID 52910511

IUPAC(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESC[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1nnc2n1CCC2
InChIInChI=1S/C18H19ClN4O/c1-12(18-22-21-17-3-2-10-23(17)18)20-11-15-8-9-16(24-15)13-4-6-14(19)7-5-13/h4-9,12,20H,2-3,10-11H2,1H3/t12-/m0/s1
InChIKeyITQPSALRIUMVFZ-LBPRGKRZSA-N
MW342.83 g/mol
LogP3.99
Rot. Bonds5

About (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine

(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (PubChem CID 52910511) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
PubChem CID52910511
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
SMILESC[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1nnc2n1CCC2
InChIInChI=1S/C18H19ClN4O/c1-12(18-22-21-17-3-2-10-23(17)18)20-11-15-8-9-16(24-15)13-4-6-14(19)7-5-13/h4-9,12,20H,2-3,10-11H2,1H3/t12-/m0/s1
InChIKeyITQPSALRIUMVFZ-LBPRGKRZSA-N
XLogP3.99
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine (CID 52910511) is (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is C[C@H](NCc1ccc(-c2ccc(Cl)cc2)o1)c1nnc2n1CCC2.
What is the InChIKey of (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
The InChIKey is ITQPSALRIUMVFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-12(18-22-21-17-3-2-10-23(17)18)20-11-15-8-9-16(24-15)13-4-6-14(19)7-5-13/h4-9,12,20H,2-3,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine?
(1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine has a molecular weight of 342.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine is sourced from PubChem (CID 52910511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).