3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

C8H13N3S — CID 3534354

IUPAC3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C8H13N3S/c1-5(2)11-7(6-3-4-6)9-10-8(11)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChIKeyOGJCKPKUGAEGKI-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.40
Rot. Bonds2

About 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 3534354) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID3534354
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C8H13N3S/c1-5(2)11-7(6-3-4-6)9-10-8(11)12/h5-6H,3-4H2,1-2H3,(H,10,12)
InChIKeyOGJCKPKUGAEGKI-UHFFFAOYSA-N
XLogP2.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 3534354) is 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OGJCKPKUGAEGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-5(2)11-7(6-3-4-6)9-10-8(11)12/h5-6H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 183.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3534354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).