3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione

C8H15N3OS — CID 27262322

IUPAC3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCCO)n[nH]c1=S
InChIInChI=1S/C8H15N3OS/c1-2-5-11-7(4-3-6-12)9-10-8(11)13/h12H,2-6H2,1H3,(H,10,13)
InChIKeyDNEXCEWDVFDTQN-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.28
Rot. Bonds5

About 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 27262322) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID27262322
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCCO)n[nH]c1=S
InChIInChI=1S/C8H15N3OS/c1-2-5-11-7(4-3-6-12)9-10-8(11)13/h12H,2-6H2,1H3,(H,10,13)
InChIKeyDNEXCEWDVFDTQN-UHFFFAOYSA-N
XLogP1.28
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.28
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-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 27262322) is 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(CCCO)n[nH]c1=S.
What is the InChIKey of 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DNEXCEWDVFDTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-2-5-11-7(4-3-6-12)9-10-8(11)13/h12H,2-6H2,1H3,(H,10,13).
What are the key properties of 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 201.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 27262322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).