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

C10H13N3S2 — CID 63245578

IUPAC3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C10H13N3S2/c1-2-3-9-11-12-10(14)13(9)6-8-4-5-15-7-8/h4-5,7H,2-3,6H2,1H3,(H,12,14)
InChIKeyPSJCPCIZDHQKNM-UHFFFAOYSA-N
MW239.37 g/mol
LogP3.00
Rot. Bonds4

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

3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63245578) has the molecular formula C10H13N3S2 and a molecular weight of 239.37 g/mol. Its IUPAC name is 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID63245578
Molecular FormulaC10H13N3S2
Molecular Weight239.37 g/mol
Exact Mass239.06
IUPAC Name3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C10H13N3S2/c1-2-3-9-11-12-10(14)13(9)6-8-4-5-15-7-8/h4-5,7H,2-3,6H2,1H3,(H,12,14)
InChIKeyPSJCPCIZDHQKNM-UHFFFAOYSA-N
XLogP3.00
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 53.00
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-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 63245578) is 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1Cc1ccsc1.
What is the InChIKey of 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PSJCPCIZDHQKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S2/c1-2-3-9-11-12-10(14)13(9)6-8-4-5-15-7-8/h4-5,7H,2-3,6H2,1H3,(H,12,14).
What are the key properties of 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 239.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).