2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

C13H20N6OS — CID 63089412

IUPAC2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C)n1c(N)nnc1SCC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C13H20N6OS/c1-8(2)19-11(15)17-18-12(19)21-6-10(20)16-13(3,7-14)9-4-5-9/h8-9H,4-6H2,1-3H3,(H2,15,17)(H,16,20)
InChIKeyCBVIZQNLRWBUBG-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.34
Rot. Bonds6

About 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 63089412) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID63089412
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESCC(C)n1c(N)nnc1SCC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C13H20N6OS/c1-8(2)19-11(15)17-18-12(19)21-6-10(20)16-13(3,7-14)9-4-5-9/h8-9H,4-6H2,1-3H3,(H2,15,17)(H,16,20)
InChIKeyCBVIZQNLRWBUBG-UHFFFAOYSA-N
XLogP1.34
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 63089412) is 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is CC(C)n1c(N)nnc1SCC(=O)NC(C)(C#N)C1CC1.
What is the InChIKey of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is CBVIZQNLRWBUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-8(2)19-11(15)17-18-12(19)21-6-10(20)16-13(3,7-14)9-4-5-9/h8-9H,4-6H2,1-3H3,(H2,15,17)(H,16,20).
What are the key properties of 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 308.41 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 63089412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).