7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22N6O2S — CID 137090927

IUPAC7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C22H22N6O2S/c1-13-18(20(23)30)19(16-8-10-17(11-9-16)25-14(2)29)28-21(24-13)26-22(27-28)31-12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,23,30)(H,25,29)(H,24,26,27)
InChIKeyMKLHCSCEWOTUQC-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.30
Rot. Bonds6

About 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137090927) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137090927
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC(=O)Nc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C22H22N6O2S/c1-13-18(20(23)30)19(16-8-10-17(11-9-16)25-14(2)29)28-21(24-13)26-22(27-28)31-12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,23,30)(H,25,29)(H,24,26,27)
InChIKeyMKLHCSCEWOTUQC-UHFFFAOYSA-N
XLogP3.30
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137090927) is 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is MKLHCSCEWOTUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-13-18(20(23)30)19(16-8-10-17(11-9-16)25-14(2)29)28-21(24-13)26-22(27-28)31-12-15-6-4-3-5-7-15/h3-11,19H,12H2,1-2H3,(H2,23,30)(H,25,29)(H,24,26,27).
What are the key properties of 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetamidophenyl)-2-benzylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137090927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).