2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide

C5H8N4OS2 — CID 138373751

IUPAC2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide
SMILESO=C(CS)Nn1cnnc1CS
InChIInChI=1S/C5H8N4OS2/c10-5(2-12)8-9-3-6-7-4(9)1-11/h3,11-12H,1-2H2,(H,8,10)
InChIKeyNGNVMPNHHULPSD-UHFFFAOYSA-N
MW204.28 g/mol
LogP-0.29
Rot. Bonds3

About 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide

2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide (PubChem CID 138373751) has the molecular formula C5H8N4OS2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound Name2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide
PubChem CID138373751
Molecular FormulaC5H8N4OS2
Molecular Weight204.28 g/mol
Exact Mass204.01
IUPAC Name2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide
SMILESO=C(CS)Nn1cnnc1CS
InChIInChI=1S/C5H8N4OS2/c10-5(2-12)8-9-3-6-7-4(9)1-11/h3,11-12H,1-2H2,(H,8,10)
InChIKeyNGNVMPNHHULPSD-UHFFFAOYSA-N
XLogP-0.29
TPSA59.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide (CID 138373751) is 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide is O=C(CS)Nn1cnnc1CS.
What is the InChIKey of 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide?
The InChIKey is NGNVMPNHHULPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4OS2/c10-5(2-12)8-9-3-6-7-4(9)1-11/h3,11-12H,1-2H2,(H,8,10).
What are the key properties of 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide?
2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide has a molecular weight of 204.28 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-N-[3-(sulfanylmethyl)-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 138373751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).