N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H27N5O2S — CID 135659993

IUPACN-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
InChIInChI=1S/C24H27N5O2S/c1-5-13-32-24-27-23-25-16(4)20(22(31)26-19-8-6-7-14(2)15(19)3)21(29(23)28-24)17-9-11-18(30)12-10-17/h6-12,21,30H,5,13H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyHNCNZWZSHWYOSC-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.03
Rot. Bonds6

About N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135659993) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135659993
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC NameN-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
InChIInChI=1S/C24H27N5O2S/c1-5-13-32-24-27-23-25-16(4)20(22(31)26-19-8-6-7-14(2)15(19)3)21(29(23)28-24)17-9-11-18(30)12-10-17/h6-12,21,30H,5,13H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyHNCNZWZSHWYOSC-UHFFFAOYSA-N
XLogP5.03
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659992
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662854
7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660279
7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660796
2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660191
N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661799
N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660206
N-(2,3-dimethylphenyl)-5-methyl-7-(3-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662564
N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662824
5-methyl-N-(2-methylphenyl)-7-(4-nitrophenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135584394
7-[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661919
N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660900

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135659993) is N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.
What is the InChIKey of N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HNCNZWZSHWYOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-13-32-24-27-23-25-16(4)20(22(31)26-19-8-6-7-14(2)15(19)3)21(29(23)28-24)17-9-11-18(30)12-10-17/h6-12,21,30H,5,13H2,1-4H3,(H,26,31)(H,25,27,28).
What are the key properties of N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135659993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).