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

C17H21N5S2 — CID 86853992

IUPAC4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN(C)Cc2csc(C)n2)c1=S
InChIInChI=1S/C17H21N5S2/c1-4-21-16(14-8-6-5-7-9-14)19-22(17(21)23)12-20(3)10-15-11-24-13(2)18-15/h5-9,11H,4,10,12H2,1-3H3
InChIKeyFFVNSQAFSOBYRX-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.96
Rot. Bonds6

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

4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 86853992) has the molecular formula C17H21N5S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
PubChem CID86853992
Molecular FormulaC17H21N5S2
Molecular Weight359.52 g/mol
Exact Mass359.12
IUPAC Name4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccccc2)nn(CN(C)Cc2csc(C)n2)c1=S
InChIInChI=1S/C17H21N5S2/c1-4-21-16(14-8-6-5-7-9-14)19-22(17(21)23)12-20(3)10-15-11-24-13(2)18-15/h5-9,11H,4,10,12H2,1-3H3
InChIKeyFFVNSQAFSOBYRX-UHFFFAOYSA-N
XLogP3.96
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione (CID 86853992) is 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione is CCn1c(-c2ccccc2)nn(CN(C)Cc2csc(C)n2)c1=S.
What is the InChIKey of 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is FFVNSQAFSOBYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S2/c1-4-21-16(14-8-6-5-7-9-14)19-22(17(21)23)12-20(3)10-15-11-24-13(2)18-15/h5-9,11H,4,10,12H2,1-3H3.
What are the key properties of 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione?
4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 359.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 86853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).