N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

C17H20N4OS — CID 71995254

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)C1SCCc2ccccc21
InChIInChI=1S/C17H20N4OS/c1-20(11-15-19-18-14-7-4-9-21(14)15)17(22)16-13-6-3-2-5-12(13)8-10-23-16/h2-3,5-6,16H,4,7-11H2,1H3
InChIKeyNYQWMJNJBRRMGJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.21
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 71995254) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID71995254
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)C1SCCc2ccccc21
InChIInChI=1S/C17H20N4OS/c1-20(11-15-19-18-14-7-4-9-21(14)15)17(22)16-13-6-3-2-5-12(13)8-10-23-16/h2-3,5-6,16H,4,7-11H2,1H3
InChIKeyNYQWMJNJBRRMGJ-UHFFFAOYSA-N
XLogP2.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 71995254) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is CN(Cc1nnc2n1CCC2)C(=O)C1SCCc2ccccc21.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is NYQWMJNJBRRMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-20(11-15-19-18-14-7-4-9-21(14)15)17(22)16-13-6-3-2-5-12(13)8-10-23-16/h2-3,5-6,16H,4,7-11H2,1H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 328.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 71995254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).