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

C10H13N3OS — CID 3228302

IUPAC4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C10H13N3OS/c1-2-4-9-11-12-10(15)13(9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,12,15)
InChIKeyMLLNQFIEHUOJBR-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.53
Rot. Bonds4

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

4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 3228302) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
PubChem CID3228302
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCc1n[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C10H13N3OS/c1-2-4-9-11-12-10(15)13(9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,12,15)
InChIKeyMLLNQFIEHUOJBR-UHFFFAOYSA-N
XLogP2.53
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione (CID 3228302) is 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione is CCCc1n[nH]c(=S)n1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is MLLNQFIEHUOJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-4-9-11-12-10(15)13(9)7-8-5-3-6-14-8/h3,5-6H,2,4,7H2,1H3,(H,12,15).
What are the key properties of 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3228302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).