N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

C7H10N4OS — CID 45032918

IUPACN-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESC=CCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C7H10N4OS/c1-3-4-13-7-9-6(10-11-7)8-5(2)12/h3H,1,4H2,2H3,(H2,8,9,10,11,12)
InChIKeyLNZYQJSAYZHPJN-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.04
Rot. Bonds4

About N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide

N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (PubChem CID 45032918) has the molecular formula C7H10N4OS and a molecular weight of 198.25 g/mol. Its IUPAC name is N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
PubChem CID45032918
Molecular FormulaC7H10N4OS
Molecular Weight198.25 g/mol
Exact Mass198.06
IUPAC NameN-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide
SMILESC=CCSc1n[nH]c(NC(C)=O)n1
InChIInChI=1S/C7H10N4OS/c1-3-4-13-7-9-6(10-11-7)8-5(2)12/h3H,1,4H2,2H3,(H2,8,9,10,11,12)
InChIKeyLNZYQJSAYZHPJN-UHFFFAOYSA-N
XLogP1.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The IUPAC name of N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide (CID 45032918) is N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide.
What is the SMILES notation for N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The canonical SMILES for N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is C=CCSc1n[nH]c(NC(C)=O)n1.
What is the InChIKey of N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
The InChIKey is LNZYQJSAYZHPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4OS/c1-3-4-13-7-9-6(10-11-7)8-5(2)12/h3H,1,4H2,2H3,(H2,8,9,10,11,12).
What are the key properties of N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide?
N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide has a molecular weight of 198.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)acetamide is sourced from PubChem (CID 45032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).