2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

C9H17N5O2S — CID 114171668

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCSCCCO)n1
InChIInChI=1S/C9H17N5O2S/c10-9-12-7-14(13-9)6-8(16)11-2-5-17-4-1-3-15/h7,15H,1-6H2,(H2,10,13)(H,11,16)
InChIKeyPLIMZHLEVWVIMS-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.91
Rot. Bonds8

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (PubChem CID 114171668) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
PubChem CID114171668
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCSCCCO)n1
InChIInChI=1S/C9H17N5O2S/c10-9-12-7-14(13-9)6-8(16)11-2-5-17-4-1-3-15/h7,15H,1-6H2,(H2,10,13)(H,11,16)
InChIKeyPLIMZHLEVWVIMS-UHFFFAOYSA-N
XLogP-0.91
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 61016418
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63982402
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-methylsulfanylethyl)acetamide
CID 63982824
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-methylsulfanylpropyl)acetamide
CID 63983911
2-(3-amino-1,2,4-triazol-1-yl)-N-(thiolan-2-ylmethyl)acetamide
CID 80583666
2-(3-amino-1,2,4-triazol-1-yl)-N-(thian-2-ylmethyl)acetamide
CID 80595330
N-(2-((tetrahydro-2H-pyran-4-yl)thio)ethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
CID 92077173
2-(3-amino-1,2,4-triazol-1-yl)-N-(thiolan-3-yl)acetamide
CID 103062190
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(tetrazol-1-yl)acetamide
CID 103767859
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(tetrazol-1-yl)acetamide
CID 103799075
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 103800755
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 103801065

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide (CID 114171668) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is Nc1ncn(CC(=O)NCCSCCCO)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
The InChIKey is PLIMZHLEVWVIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c10-9-12-7-14(13-9)6-8(16)11-2-5-17-4-1-3-15/h7,15H,1-6H2,(H2,10,13)(H,11,16).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide has a molecular weight of 259.33 g/mol, XLogP of -0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 114171668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).