2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

C11H19N5O3S — CID 114419500

IUPAC2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC(N)c1cn(CC(=O)NC2(C)CCS(=O)(=O)C2)nn1
InChIInChI=1S/C11H19N5O3S/c1-8(12)9-5-16(15-14-9)6-10(17)13-11(2)3-4-20(18,19)7-11/h5,8H,3-4,6-7,12H2,1-2H3,(H,13,17)
InChIKeyGCWILJCQYQCDKR-UHFFFAOYSA-N
MW301.37 g/mol
LogP-1.01
Rot. Bonds4

About 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (PubChem CID 114419500) has the molecular formula C11H19N5O3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
PubChem CID114419500
Molecular FormulaC11H19N5O3S
Molecular Weight301.37 g/mol
Exact Mass301.12
IUPAC Name2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
SMILESCC(N)c1cn(CC(=O)NC2(C)CCS(=O)(=O)C2)nn1
InChIInChI=1S/C11H19N5O3S/c1-8(12)9-5-16(15-14-9)6-10(17)13-11(2)3-4-20(18,19)7-11/h5,8H,3-4,6-7,12H2,1-2H3,(H,13,17)
InChIKeyGCWILJCQYQCDKR-UHFFFAOYSA-N
XLogP-1.01
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide (CID 114419500) is 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is CC(N)c1cn(CC(=O)NC2(C)CCS(=O)(=O)C2)nn1.
What is the InChIKey of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is GCWILJCQYQCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3S/c1-8(12)9-5-16(15-14-9)6-10(17)13-11(2)3-4-20(18,19)7-11/h5,8H,3-4,6-7,12H2,1-2H3,(H,13,17).
What are the key properties of 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide?
2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 301.37 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-aminoethyl)triazol-1-yl]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 114419500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).