4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

C8H11N7OS — CID 168656572

IUPAC4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C8H11N7OS/c1-17-8-11-7(12-13-8)15-4-5(2-6(15)16)3-10-14-9/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyCOCBPGPAENUKCF-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.19
Rot. Bonds4

About 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one

4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (PubChem CID 168656572) has the molecular formula C8H11N7OS and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
PubChem CID168656572
Molecular FormulaC8H11N7OS
Molecular Weight253.29 g/mol
Exact Mass253.07
IUPAC Name4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one
SMILESCSc1n[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1
InChIInChI=1S/C8H11N7OS/c1-17-8-11-7(12-13-8)15-4-5(2-6(15)16)3-10-14-9/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyCOCBPGPAENUKCF-UHFFFAOYSA-N
XLogP1.19
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one (CID 168656572) is 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is CSc1n[nH]c(N2CC(CN=[N+]=[N-])CC2=O)n1.
What is the InChIKey of 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
The InChIKey is COCBPGPAENUKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7OS/c1-17-8-11-7(12-13-8)15-4-5(2-6(15)16)3-10-14-9/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one?
4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one has a molecular weight of 253.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168656572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).