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

C4H7N3S — CID 54046423

IUPAC2-(1H-1,2,4-triazol-5-yl)ethanethiol
SMILESSCCc1ncn[nH]1
InChIInChI=1S/C4H7N3S/c8-2-1-4-5-3-6-7-4/h3,8H,1-2H2,(H,5,6,7)
InChIKeyLPWYSFRAPNYYRK-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.28
Rot. Bonds2

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

2-(1H-1,2,4-triazol-5-yl)ethanethiol (PubChem CID 54046423) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-yl)ethanethiol.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-yl)ethanethiol
PubChem CID54046423
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name2-(1H-1,2,4-triazol-5-yl)ethanethiol
SMILESSCCc1ncn[nH]1
InChIInChI=1S/C4H7N3S/c8-2-1-4-5-3-6-7-4/h3,8H,1-2H2,(H,5,6,7)
InChIKeyLPWYSFRAPNYYRK-UHFFFAOYSA-N
XLogP0.28
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1,2,4(1H)-triazole
CID 23891
2-(4H-1,2,4-triazol-3-yl)acetonitrile
CID 1382059
3-Isopropyl-1H-1,2,4-triazole
CID 21547708
s-Triazole, 3-propyl-
CID 519726
3-cyclopropyl-1H-1,2,4-triazole
CID 19608838
Iem 760
CID 193439
N'-cyano-3-(1H-1,2,4-triazol-5-ylmethylsulfanyl)propanimidamide
CID 44381542
5-butyl-1H-1,2,4-triazole
CID 558187
3-Propyl-1H-1,2,4-triazole hydrochloride
CID 75530988
2-(1H-1,2,4-triazol-3-yl)ethanethioamide
CID 131121035
3-(4H-1,2,4-triazol-3-yl)propan-1-amine
CID 20352845
5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 67065776

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethiol?
The IUPAC name of 2-(1H-1,2,4-triazol-5-yl)ethanethiol (CID 54046423) is 2-(1H-1,2,4-triazol-5-yl)ethanethiol.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-yl)ethanethiol?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-yl)ethanethiol is SCCc1ncn[nH]1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-yl)ethanethiol?
The InChIKey is LPWYSFRAPNYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c8-2-1-4-5-3-6-7-4/h3,8H,1-2H2,(H,5,6,7).
What are the key properties of 2-(1H-1,2,4-triazol-5-yl)ethanethiol?
2-(1H-1,2,4-triazol-5-yl)ethanethiol has a molecular weight of 129.19 g/mol, XLogP of 0.28, 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)ethanethiol is sourced from PubChem (CID 54046423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).