3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione

C10H15N3OS — CID 62824006

IUPAC3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CC1CCOC1
InChIInChI=1S/C10H15N3OS/c15-10-12-11-9(8-1-2-8)13(10)5-7-3-4-14-6-7/h7-8H,1-6H2,(H,12,15)
InChIKeyQGKDUQFMFBCKIO-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.85
Rot. Bonds3

About 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 62824006) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID62824006
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CC1CCOC1
InChIInChI=1S/C10H15N3OS/c15-10-12-11-9(8-1-2-8)13(10)5-7-3-4-14-6-7/h7-8H,1-6H2,(H,12,15)
InChIKeyQGKDUQFMFBCKIO-UHFFFAOYSA-N
XLogP1.85
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.85
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

3-cyclopropyl-4-(oxan-4-yl)-1H-1,2,4-triazole-5-thione
CID 43610456
3-cyclopropyl-4-[2-(oxolan-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 61788174
4-(4-methoxybutyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 61815192
3-cyclopropyl-4-(4-methoxybutyl)-1H-1,2,4-triazole-5-thione
CID 61815193
3-cyclopropyl-4-[2-(3-methylbutoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 61880976
4-(2-butoxyethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 61881581
3-cyclopropyl-4-(3-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 61960465
4-(oxolan-3-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62823827
3-methyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 62824007
3-ethyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 62824008
4-(oxolan-3-ylmethyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 62824009
3-cyclopropyl-4-(oxan-4-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63713833

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 62824006) is 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1CC1CCOC1.
What is the InChIKey of 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QGKDUQFMFBCKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c15-10-12-11-9(8-1-2-8)13(10)5-7-3-4-14-6-7/h7-8H,1-6H2,(H,12,15).
What are the key properties of 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(oxolan-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62824006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).