3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione

C6H11N3OS — CID 40567599

IUPAC3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](O)Cc1n[nH]c(=S)n1C
InChIInChI=1S/C6H11N3OS/c1-4(10)3-5-7-8-6(11)9(5)2/h4,10H,3H2,1-2H3,(H,8,11)/t4-/m1/s1
InChIKeyPWHTUWSGRQLQQZ-SCSAIBSYSA-N
MW173.24 g/mol
LogP0.40
Rot. Bonds2

About 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 40567599) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID40567599
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESC[C@@H](O)Cc1n[nH]c(=S)n1C
InChIInChI=1S/C6H11N3OS/c1-4(10)3-5-7-8-6(11)9(5)2/h4,10H,3H2,1-2H3,(H,8,11)/t4-/m1/s1
InChIKeyPWHTUWSGRQLQQZ-SCSAIBSYSA-N
XLogP0.40
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.40
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-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 40567599) is 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione is C[C@@H](O)Cc1n[nH]c(=S)n1C.
What is the InChIKey of 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PWHTUWSGRQLQQZ-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(10)3-5-7-8-6(11)9(5)2/h4,10H,3H2,1-2H3,(H,8,11)/t4-/m1/s1.
What are the key properties of 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 173.24 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-hydroxypropyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40567599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).