(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide

C10H16N4O2S — CID 56749506

IUPAC(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide
SMILESCc1nc(SCCNC(=O)[C@H]2CCCO2)n[nH]1
InChIInChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-4-11-9(15)8-3-2-5-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m1/s1
InChIKeyXSPLSXWHQUPPQV-MRVPVSSYSA-N
MW256.33 g/mol
LogP0.50
Rot. Bonds5

About (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide

(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide (PubChem CID 56749506) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide
PubChem CID56749506
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide
SMILESCc1nc(SCCNC(=O)[C@H]2CCCO2)n[nH]1
InChIInChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-4-11-9(15)8-3-2-5-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m1/s1
InChIKeyXSPLSXWHQUPPQV-MRVPVSSYSA-N
XLogP0.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide (CID 56749506) is (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide is Cc1nc(SCCNC(=O)[C@H]2CCCO2)n[nH]1.
What is the InChIKey of (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide?
The InChIKey is XSPLSXWHQUPPQV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-7-12-10(14-13-7)17-6-4-11-9(15)8-3-2-5-16-8/h8H,2-6H2,1H3,(H,11,15)(H,12,13,14)/t8-/m1/s1.
What are the key properties of (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide?
(2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide has a molecular weight of 256.33 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 56749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).