2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide

C9H17N5O3S2 — CID 50957478

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCCc1nc(SCC(=O)NCCNS(C)(=O)=O)n[nH]1
InChIInChI=1S/C9H17N5O3S2/c1-3-7-12-9(14-13-7)18-6-8(15)10-4-5-11-19(2,16)17/h11H,3-6H2,1-2H3,(H,10,15)(H,12,13,14)
InChIKeyNKLDMELXIVOCEO-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.88
Rot. Bonds8

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide (PubChem CID 50957478) has the molecular formula C9H17N5O3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide
PubChem CID50957478
Molecular FormulaC9H17N5O3S2
Molecular Weight307.40 g/mol
Exact Mass307.08
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide
SMILESCCc1nc(SCC(=O)NCCNS(C)(=O)=O)n[nH]1
InChIInChI=1S/C9H17N5O3S2/c1-3-7-12-9(14-13-7)18-6-8(15)10-4-5-11-19(2,16)17/h11H,3-6H2,1-2H3,(H,10,15)(H,12,13,14)
InChIKeyNKLDMELXIVOCEO-UHFFFAOYSA-N
XLogP-0.88
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 799700
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 42410974
N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739078
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
N-(5-bromopyridin-1-ium-2-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4746044
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 51325261
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1-prop-2-enylpyrrolidin-3-yl)methyl]acetamide
CID 50965797

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide (CID 50957478) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide is CCc1nc(SCC(=O)NCCNS(C)(=O)=O)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide?
The InChIKey is NKLDMELXIVOCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O3S2/c1-3-7-12-9(14-13-7)18-6-8(15)10-4-5-11-19(2,16)17/h11H,3-6H2,1-2H3,(H,10,15)(H,12,13,14).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide has a molecular weight of 307.40 g/mol, XLogP of -0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(methanesulfonamido)ethyl]acetamide is sourced from PubChem (CID 50957478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).