4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

C15H20N6OS — CID 31978680

IUPAC4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN(C)Cc2cnn(C)c2)c1=S
InChIInChI=1S/C15H20N6OS/c1-4-20-14(13-6-5-7-22-13)17-21(15(20)23)11-18(2)9-12-8-16-19(3)10-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyUNPVSWTWFZJGDC-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.52
Rot. Bonds6

About 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione

4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 31978680) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
PubChem CID31978680
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC Name4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN(C)Cc2cnn(C)c2)c1=S
InChIInChI=1S/C15H20N6OS/c1-4-20-14(13-6-5-7-22-13)17-21(15(20)23)11-18(2)9-12-8-16-19(3)10-12/h5-8,10H,4,9,11H2,1-3H3
InChIKeyUNPVSWTWFZJGDC-UHFFFAOYSA-N
XLogP2.52
TPSA56.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione (CID 31978680) is 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is CCn1c(-c2ccco2)nn(CN(C)Cc2cnn(C)c2)c1=S.
What is the InChIKey of 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is UNPVSWTWFZJGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-4-20-14(13-6-5-7-22-13)17-21(15(20)23)11-18(2)9-12-8-16-19(3)10-12/h5-8,10H,4,9,11H2,1-3H3.
What are the key properties of 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione?
4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 332.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(furan-2-yl)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 31978680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).