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

C10H18N4O2S — CID 103800755

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCSCCCO)n1cncn1
InChIInChI=1S/C10H18N4O2S/c1-9(14-8-11-7-13-14)10(16)12-3-6-17-5-2-4-15/h7-9,15H,2-6H2,1H3,(H,12,16)
InChIKeyOVERNWACSKJBPY-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.07
Rot. Bonds8

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

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 103800755) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID103800755
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCCSCCCO)n1cncn1
InChIInChI=1S/C10H18N4O2S/c1-9(14-8-11-7-13-14)10(16)12-3-6-17-5-2-4-15/h7-9,15H,2-6H2,1H3,(H,12,16)
InChIKeyOVERNWACSKJBPY-UHFFFAOYSA-N
XLogP0.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.07
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)propanamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 103800755) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCCSCCCO)n1cncn1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is OVERNWACSKJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-9(14-8-11-7-13-14)10(16)12-3-6-17-5-2-4-15/h7-9,15H,2-6H2,1H3,(H,12,16).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 258.35 g/mol, XLogP of 0.07, 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)propanamide is sourced from PubChem (CID 103800755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).