7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H25N5O3S — CID 135696014

IUPAC7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N2
InChIInChI=1S/C23H25N5O3S/c1-5-32-23-26-22-24-14(2)19(21(29)25-16-9-7-6-8-10-16)20(28(22)27-23)15-11-12-17(30-3)18(13-15)31-4/h6-13,20H,5H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyAATIEOHLZATBRJ-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.33
Rot. Bonds7

About 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135696014) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135696014
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N2
InChIInChI=1S/C23H25N5O3S/c1-5-32-23-26-22-24-14(2)19(21(29)25-16-9-7-6-8-10-16)20(28(22)27-23)15-11-12-17(30-3)18(13-15)31-4/h6-13,20H,5H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyAATIEOHLZATBRJ-UHFFFAOYSA-N
XLogP4.33
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660571
methyl 7-(3-ethoxy-4-methoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695274
7-(4-methoxyphenyl)-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806937
(7R)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720180
2-butylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135695002
2-ethylsulfanyl-7-(2-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662576
7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807715
7-(3-ethoxy-4-methoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696291
7-(3-methoxy-4-propoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807647
2-ethylsulfanyl-7-(4-hydroxy-3,5-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922267
7-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663320
7-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135847394

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135696014) is 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N2.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AATIEOHLZATBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-5-32-23-26-22-24-14(2)19(21(29)25-16-9-7-6-8-10-16)20(28(22)27-23)15-11-12-17(30-3)18(13-15)31-4/h6-13,20H,5H2,1-4H3,(H,25,29)(H,24,26,27).
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 451.55 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135696014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).