1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

C19H25N5O2S — CID 9235559

IUPAC1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCCOc1ccc(CN(C)Cn2c(=S)nc3nc(C)cc(C)n32)cc1OC
InChIInChI=1S/C19H25N5O2S/c1-6-26-16-8-7-15(10-17(16)25-5)11-22(4)12-23-19(27)21-18-20-13(2)9-14(3)24(18)23/h7-10H,6,11-12H2,1-5H3
InChIKeyPGDZDQHBYCSFIK-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.37
Rot. Bonds7

About 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione

1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (PubChem CID 9235559) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.

Molecular Properties

Compound Name1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
PubChem CID9235559
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione
SMILESCCOc1ccc(CN(C)Cn2c(=S)nc3nc(C)cc(C)n32)cc1OC
InChIInChI=1S/C19H25N5O2S/c1-6-26-16-8-7-15(10-17(16)25-5)11-22(4)12-23-19(27)21-18-20-13(2)9-14(3)24(18)23/h7-10H,6,11-12H2,1-5H3
InChIKeyPGDZDQHBYCSFIK-UHFFFAOYSA-N
XLogP3.37
TPSA56.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 17475919
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]cinnolin-4-one
CID 9235747
5-benzyl-2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 22108272
6-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 8845028
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
2-[[(6-methoxynaphthalen-2-yl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9318315
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 9235600
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(1,2,4-triazol-4-yl)ethanamine
CID 131916479
5-(4-bromophenyl)-2-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-1H-1,2,4-triazole-3-thione
CID 17471665
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
2-[[2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]acetyl]-methylamino]-N-methylacetamide
CID 8694746
N-[(4,6-dimethyl-2-pyridinyl)methyl]-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 131943986

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The IUPAC name of 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione (CID 9235559) is 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione.
What is the SMILES notation for 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The canonical SMILES for 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is CCOc1ccc(CN(C)Cn2c(=S)nc3nc(C)cc(C)n32)cc1OC.
What is the InChIKey of 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
The InChIKey is PGDZDQHBYCSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-6-26-16-8-7-15(10-17(16)25-5)11-22(4)12-23-19(27)21-18-20-13(2)9-14(3)24(18)23/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione?
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione has a molecular weight of 387.51 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione is sourced from PubChem (CID 9235559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).