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

C9H16N4O2S — CID 103801065

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCCSCCCO
InChIInChI=1S/C9H16N4O2S/c14-3-1-4-16-5-2-11-9(15)6-13-8-10-7-12-13/h7-8,14H,1-6H2,(H,11,15)
InChIKeyDUSVMZGUOWUTGL-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.49
Rot. Bonds8

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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 103801065) has the molecular formula C9H16N4O2S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID103801065
Molecular FormulaC9H16N4O2S
Molecular Weight244.32 g/mol
Exact Mass244.10
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)NCCSCCCO
InChIInChI=1S/C9H16N4O2S/c14-3-1-4-16-5-2-11-9(15)6-13-8-10-7-12-13/h7-8,14H,1-6H2,(H,11,15)
InChIKeyDUSVMZGUOWUTGL-UHFFFAOYSA-N
XLogP-0.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 103801065) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is DUSVMZGUOWUTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S/c14-3-1-4-16-5-2-11-9(15)6-13-8-10-7-12-13/h7-8,14H,1-6H2,(H,11,15).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 244.32 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 103801065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).