1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

C17H21N5S — CID 9193839

IUPAC1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCCN(Cc1ccccc1)Cn1c(=S)nc2nc(C)cc(C)n21
InChIInChI=1S/C17H21N5S/c1-4-20(11-15-8-6-5-7-9-15)12-21-17(23)19-16-18-13(2)10-14(3)22(16)21/h5-10H,4,11-12H2,1-3H3
InChIKeyIVNXGNOFGIALPV-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.36
Rot. Bonds5

About 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (PubChem CID 9193839) has the molecular formula C17H21N5S and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.

Molecular Properties

Compound Name1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
PubChem CID9193839
Molecular FormulaC17H21N5S
Molecular Weight327.46 g/mol
Exact Mass327.15
IUPAC Name1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCCN(Cc1ccccc1)Cn1c(=S)nc2nc(C)cc(C)n21
InChIInChI=1S/C17H21N5S/c1-4-20(11-15-8-6-5-7-9-15)12-21-17(23)19-16-18-13(2)10-14(3)22(16)21/h5-10H,4,11-12H2,1-3H3
InChIKeyIVNXGNOFGIALPV-UHFFFAOYSA-N
XLogP3.36
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The IUPAC name of 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (CID 9193839) is 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.
What is the SMILES notation for 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The canonical SMILES for 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is CCN(Cc1ccccc1)Cn1c(=S)nc2nc(C)cc(C)n21.
What is the InChIKey of 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The InChIKey is IVNXGNOFGIALPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S/c1-4-20(11-15-8-6-5-7-9-15)12-21-17(23)19-16-18-13(2)10-14(3)22(16)21/h5-10H,4,11-12H2,1-3H3.
What are the key properties of 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione has a molecular weight of 327.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[benzyl(ethyl)amino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is sourced from PubChem (CID 9193839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).