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

C14H20N4OS — CID 43791525

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
SMILESCSCc1ccc(CNC(C)c2nnc3n2CCC3)o1
InChIInChI=1S/C14H20N4OS/c1-10(14-17-16-13-4-3-7-18(13)14)15-8-11-5-6-12(19-11)9-20-2/h5-6,10,15H,3-4,7-9H2,1-2H3
InChIKeyNRPOQTFPBLDNCO-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.53
Rot. Bonds6

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine (PubChem CID 43791525) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
PubChem CID43791525
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine
SMILESCSCc1ccc(CNC(C)c2nnc3n2CCC3)o1
InChIInChI=1S/C14H20N4OS/c1-10(14-17-16-13-4-3-7-18(13)14)15-8-11-5-6-12(19-11)9-20-2/h5-6,10,15H,3-4,7-9H2,1-2H3
InChIKeyNRPOQTFPBLDNCO-UHFFFAOYSA-N
XLogP2.53
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine (CID 43791525) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine is CSCc1ccc(CNC(C)c2nnc3n2CCC3)o1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
The InChIKey is NRPOQTFPBLDNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-10(14-17-16-13-4-3-7-18(13)14)15-8-11-5-6-12(19-11)9-20-2/h5-6,10,15H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine has a molecular weight of 292.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]ethanamine is sourced from PubChem (CID 43791525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).