2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane

C21H29N7O — CID 177199254

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane
SMILESC1=Cc2ccccc2CN1.CC.CN1CCC(NC(=O)Cn2cnc(C#N)n2)C1
InChIInChI=1S/C10H14N6O.C9H9N.C2H6/c1-15-3-2-8(5-15)13-10(17)6-16-7-12-9(4-11)14-16;1-2-4-9-7-10-6-5-8(9)3-1;1-2/h7-8H,2-3,5-6H2,1H3,(H,13,17);1-6,10H,7H2;1-2H3
InChIKeyLXPQTINJNYEFFI-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.76
Rot. Bonds3

About 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane

2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane (PubChem CID 177199254) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane
PubChem CID177199254
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane
SMILESC1=Cc2ccccc2CN1.CC.CN1CCC(NC(=O)Cn2cnc(C#N)n2)C1
InChIInChI=1S/C10H14N6O.C9H9N.C2H6/c1-15-3-2-8(5-15)13-10(17)6-16-7-12-9(4-11)14-16;1-2-4-9-7-10-6-5-8(9)3-1;1-2/h7-8H,2-3,5-6H2,1H3,(H,13,17);1-6,10H,7H2;1-2H3
InChIKeyLXPQTINJNYEFFI-UHFFFAOYSA-N
XLogP1.76
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane (CID 177199254) is 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane is C1=Cc2ccccc2CN1.CC.CN1CCC(NC(=O)Cn2cnc(C#N)n2)C1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane?
The InChIKey is LXPQTINJNYEFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O.C9H9N.C2H6/c1-15-3-2-8(5-15)13-10(17)6-16-7-12-9(4-11)14-16;1-2-4-9-7-10-6-5-8(9)3-1;1-2/h7-8H,2-3,5-6H2,1H3,(H,13,17);1-6,10H,7H2;1-2H3.
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane?
2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane has a molecular weight of 395.51 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)-N-(1-methylpyrrolidin-3-yl)acetamide;1,2-dihydroisoquinoline;ethane is sourced from PubChem (CID 177199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).