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

C10H11N3S2 — CID 63245580

IUPAC3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccsc1
InChIInChI=1S/C10H11N3S2/c14-10-12-11-9(8-1-2-8)13(10)5-7-3-4-15-6-7/h3-4,6,8H,1-2,5H2,(H,12,14)
InChIKeyFZNPRRPBMKCJDI-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.93
Rot. Bonds3

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

3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63245580) has the molecular formula C10H11N3S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID63245580
Molecular FormulaC10H11N3S2
Molecular Weight237.35 g/mol
Exact Mass237.04
IUPAC Name3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccsc1
InChIInChI=1S/C10H11N3S2/c14-10-12-11-9(8-1-2-8)13(10)5-7-3-4-15-6-7/h3-4,6,8H,1-2,5H2,(H,12,14)
InChIKeyFZNPRRPBMKCJDI-UHFFFAOYSA-N
XLogP2.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
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-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 63245580) is 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1Cc1ccsc1.
What is the InChIKey of 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FZNPRRPBMKCJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S2/c14-10-12-11-9(8-1-2-8)13(10)5-7-3-4-15-6-7/h3-4,6,8H,1-2,5H2,(H,12,14).
What are the key properties of 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63245580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).