2-(1H-1,2,4-triazol-5-yl)ethanethioamide

C4H6N4S — CID 131121035

IUPAC2-(1H-1,2,4-triazol-5-yl)ethanethioamide
SMILESNC(=S)Cc1ncn[nH]1
InChIInChI=1S/C4H6N4S/c5-3(9)1-4-6-2-7-8-4/h2H,1H2,(H2,5,9)(H,6,7,8)
InChIKeySMELLBKQVHINIW-UHFFFAOYSA-N
MW142.19 g/mol
LogP-0.37
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-yl)ethanethioamide (PubChem CID 131121035) has the molecular formula C4H6N4S and a molecular weight of 142.19 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)ethanethioamide.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)ethanethioamide
PubChem CID131121035
Molecular FormulaC4H6N4S
Molecular Weight142.19 g/mol
Exact Mass142.03
IUPAC Name2-(1H-1,2,4-triazol-5-yl)ethanethioamide
SMILESNC(=S)Cc1ncn[nH]1
InChIInChI=1S/C4H6N4S/c5-3(9)1-4-6-2-7-8-4/h2H,1H2,(H2,5,9)(H,6,7,8)
InChIKeySMELLBKQVHINIW-UHFFFAOYSA-N
XLogP-0.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-1,2,4-triazol-5-yl)prop-1-en-2-ol
CID 67831911
5-ethyl-1H-1,2,4-triazole;formohydrazide;methane;propanethioamide
CID 161340122
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
1,1-dimethyl-2-(1H-1,2,4-triazol-5-ylmethyl)guanidine;hydroiodide
CID 130616377
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
5-[[2,4,6-trimethyl-3,5-bis(1H-1,2,4-triazol-5-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole
CID 171783575
4-(1H-1,2,4-triazol-5-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 64530384
1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine
CID 130987503
3-(1H-1,2,4-triazol-5-yl)prop-1-en-1-amine
CID 70401315
N-[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethylidene]hydroxylamine
CID 88645908
1-amino-2-[2-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 64874829
2-azaniumyl-3-(1H-1,2,4-triazol-5-yl)propanoate
CID 74699888

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethioamide?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethioamide (CID 131121035) is 2-(1H-1,2,4-triazol-5-yl)ethanethioamide.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)ethanethioamide?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)ethanethioamide is NC(=S)Cc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)ethanethioamide?
The InChIKey is SMELLBKQVHINIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4S/c5-3(9)1-4-6-2-7-8-4/h2H,1H2,(H2,5,9)(H,6,7,8).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)ethanethioamide?
2-(1H-1,2,4-triazol-5-yl)ethanethioamide has a molecular weight of 142.19 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-yl)ethanethioamide is sourced from PubChem (CID 131121035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).