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

C12H21N5O3S — CID 116642132

IUPAC2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1cc(CCN)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S/c1-2-17(11-4-6-21(19,20)9-11)12(18)8-16-7-10(3-5-13)14-15-16/h7,11H,2-6,8-9,13H2,1H3
InChIKeyJMAKJIBAUGFCOR-UHFFFAOYSA-N
MW315.40 g/mol
LogP-1.19
Rot. Bonds6

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

2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 116642132) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID116642132
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC Name2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)Cn1cc(CCN)nn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S/c1-2-17(11-4-6-21(19,20)9-11)12(18)8-16-7-10(3-5-13)14-15-16/h7,11H,2-6,8-9,13H2,1H3
InChIKeyJMAKJIBAUGFCOR-UHFFFAOYSA-N
XLogP-1.19
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-1.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(aminomethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 62053957
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopentyl-N-ethylacetamide
CID 113314068
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
2-[1-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461579
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 127777587
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9379466
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
2-[4-(aminomethyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 62055546

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 116642132) is 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)Cn1cc(CCN)nn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is JMAKJIBAUGFCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-2-17(11-4-6-21(19,20)9-11)12(18)8-16-7-10(3-5-13)14-15-16/h7,11H,2-6,8-9,13H2,1H3.
What are the key properties of 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 315.40 g/mol, XLogP of -1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)triazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 116642132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).