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

C12H15N5O2S — CID 60811832

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCC(NCc1csc([N+](=O)[O-])c1)c1nnc2n1CCC2
InChIInChI=1S/C12H15N5O2S/c1-8(12-15-14-10-3-2-4-16(10)12)13-6-9-5-11(17(18)19)20-7-9/h5,7-8,13H,2-4,6H2,1H3
InChIKeyGZZQFJCIYSAYEU-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.04
Rot. Bonds5

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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 60811832) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID60811832
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCC(NCc1csc([N+](=O)[O-])c1)c1nnc2n1CCC2
InChIInChI=1S/C12H15N5O2S/c1-8(12-15-14-10-3-2-4-16(10)12)13-6-9-5-11(17(18)19)20-7-9/h5,7-8,13H,2-4,6H2,1H3
InChIKeyGZZQFJCIYSAYEU-UHFFFAOYSA-N
XLogP2.04
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 60811832) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-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-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CC(NCc1csc([N+](=O)[O-])c1)c1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is GZZQFJCIYSAYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8(12-15-14-10-3-2-4-16(10)12)13-6-9-5-11(17(18)19)20-7-9/h5,7-8,13H,2-4,6H2,1H3.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 60811832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).