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

C9H13N3OS — CID 164652371

IUPAC4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1COC(C2CC2)C1
InChIInChI=1S/C9H13N3OS/c14-9-11-10-5-12(9)7-3-8(13-4-7)6-1-2-6/h5-8H,1-4H2,(H,11,14)
InChIKeyYYAMOOFGVHENDZ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.68
Rot. Bonds2

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

4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 164652371) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID164652371
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1COC(C2CC2)C1
InChIInChI=1S/C9H13N3OS/c14-9-11-10-5-12(9)7-3-8(13-4-7)6-1-2-6/h5-8H,1-4H2,(H,11,14)
InChIKeyYYAMOOFGVHENDZ-UHFFFAOYSA-N
XLogP1.68
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(oxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 80713989
4-(3,3-dimethylcyclopentyl)-1H-1,2,4-triazole-5-thione
CID 114548217
4-(2-methyloxolan-3-yl)-1H-1,2,4-triazole-5-thione
CID 82728411
4-(2,2-diethyloxan-4-yl)-1H-1,2,4-triazole-5-thione
CID 83029328
4-(1-benzylpiperidin-4-yl)-1H-1,2,4-triazole-5-thione
CID 29064621
4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 115394210
4-(oxan-4-yl)-1H-1,2,4-triazol-5-one
CID 156528223
(3R,5R)-5-cyclopropyloxolan-3-amine
CID 125449018
4-[(3-methylcyclopentyl)methyl]-1H-1,2,4-triazole-5-thione
CID 107414211
(3R,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine;dihydrochloride
CID 154919965
4-(cyclohexylmethylamino)-1H-1,2,4-triazole-5-thione
CID 18778603
N-[(3S,7R,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-cyclopropylpyrimidine-5-carboxamide
CID 155497823

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione (CID 164652371) is 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1COC(C2CC2)C1.
What is the InChIKey of 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YYAMOOFGVHENDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c14-9-11-10-5-12(9)7-3-8(13-4-7)6-1-2-6/h5-8H,1-4H2,(H,11,14).
What are the key properties of 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione?
4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclopropyloxolan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 164652371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).