2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

C4H5N3OS — CID 57043650

IUPAC2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(S)c1ncn[nH]1
InChIInChI=1S/C4H5N3OS/c8-1-3(9)4-5-2-6-7-4/h1-3,9H,(H,5,6,7)
InChIKeyWSIDWABBQBXLQO-UHFFFAOYSA-N
MW143.17 g/mol
LogP-0.03
Rot. Bonds2

About 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde

2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (PubChem CID 57043650) has the molecular formula C4H5N3OS and a molecular weight of 143.17 g/mol. Its IUPAC name is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
PubChem CID57043650
Molecular FormulaC4H5N3OS
Molecular Weight143.17 g/mol
Exact Mass143.02
IUPAC Name2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde
SMILESO=CC(S)c1ncn[nH]1
InChIInChI=1S/C4H5N3OS/c8-1-3(9)4-5-2-6-7-4/h1-3,9H,(H,5,6,7)
InChIKeyWSIDWABBQBXLQO-UHFFFAOYSA-N
XLogP-0.03
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetic acid
CID 87083920
1H-1,2,4-Triazole-5-ethanethioic acid
CID 18477006
1-(1H-1,2,4-triazol-5-yl)ethanethiol
CID 20487089
3-(2-Acetylthioethyl)-1H-1,2,4-triazole
CID 21265796
2-(1H-1,2,4-triazol-3-yl)acetaldehyde
CID 21417244
3-(1H-1,2,4-triazol-3-yl)propanal
CID 23284967
2-(1H-1,2,4-triazol-3-yl)propanal
CID 23285057
2-(1H-1,2,4-triazol-3-yl)ethane-1-thiol
CID 54046423
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 153984566
2-methyl-2-(1H-1,2,4-triazol-3-yl)propanal
CID 165778644

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The IUPAC name of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde (CID 57043650) is 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde.
What is the SMILES notation for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The canonical SMILES for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is O=CC(S)c1ncn[nH]1.
What is the InChIKey of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
The InChIKey is WSIDWABBQBXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3OS/c8-1-3(9)4-5-2-6-7-4/h1-3,9H,(H,5,6,7).
What are the key properties of 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde?
2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde has a molecular weight of 143.17 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-(1H-1,2,4-triazol-5-yl)acetaldehyde is sourced from PubChem (CID 57043650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).