3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C7H13N3OS — CID 115390047

IUPAC3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(O)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C7H13N3OS/c1-4(2)10-6(5(3)11)8-9-7(10)12/h4-5,11H,1-3H3,(H,9,12)
InChIKeyGPJZGHBTXWNGAP-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.57
Rot. Bonds2

About 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390047) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390047
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(O)c1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C7H13N3OS/c1-4(2)10-6(5(3)11)8-9-7(10)12/h4-5,11H,1-3H3,(H,9,12)
InChIKeyGPJZGHBTXWNGAP-UHFFFAOYSA-N
XLogP1.57
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390047) is 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(O)c1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GPJZGHBTXWNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-4(2)10-6(5(3)11)8-9-7(10)12/h4-5,11H,1-3H3,(H,9,12).
What are the key properties of 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 187.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).