2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

C12H18N6OS — CID 63314949

IUPAC2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H18N6OS/c1-17(6-2-5-13)11(19)8-20-12-16-15-10(7-14)18(12)9-3-4-9/h9H,2-4,6-8,14H2,1H3
InChIKeyFNYYDQRAKNUHTK-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.54
Rot. Bonds7

About 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide

2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (PubChem CID 63314949) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
PubChem CID63314949
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide
SMILESCN(CCC#N)C(=O)CSc1nnc(CN)n1C1CC1
InChIInChI=1S/C12H18N6OS/c1-17(6-2-5-13)11(19)8-20-12-16-15-10(7-14)18(12)9-3-4-9/h9H,2-4,6-8,14H2,1H3
InChIKeyFNYYDQRAKNUHTK-UHFFFAOYSA-N
XLogP0.54
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide (CID 63314949) is 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is CN(CCC#N)C(=O)CSc1nnc(CN)n1C1CC1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
The InChIKey is FNYYDQRAKNUHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-17(6-2-5-13)11(19)8-20-12-16-15-10(7-14)18(12)9-3-4-9/h9H,2-4,6-8,14H2,1H3.
What are the key properties of 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide?
2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide has a molecular weight of 294.38 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-cyanoethyl)-N-methylacetamide is sourced from PubChem (CID 63314949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).