4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione

C12H13N3S — CID 2478591

IUPAC4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKeyKERPBPQHHRPCMV-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.87
Rot. Bonds3

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

4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 2478591) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID2478591
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16)
InChIKeyKERPBPQHHRPCMV-UHFFFAOYSA-N
XLogP2.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.87
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 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 2478591) is 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KERPBPQHHRPCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c16-12-14-13-11(10-6-7-10)15(12)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,16).
What are the key properties of 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 231.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2478591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).