N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H29N5O2S — CID 135437028

IUPACN-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C30H29N5O2S/c1-18-10-13-22(14-11-18)25(36)17-38-30-33-29-31-21(4)26(27(35(29)34-30)23-8-6-5-7-9-23)28(37)32-24-15-12-19(2)16-20(24)3/h5-16,27H,17H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyGNPHDGYNIPXASO-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.11
Rot. Bonds7

About N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135437028) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135437028
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1
InChIInChI=1S/C30H29N5O2S/c1-18-10-13-22(14-11-18)25(36)17-38-30-33-29-31-21(4)26(27(35(29)34-30)23-8-6-5-7-9-23)28(37)32-24-15-12-19(2)16-20(24)3/h5-16,27H,17H2,1-4H3,(H,32,37)(H,31,33,34)
InChIKeyGNPHDGYNIPXASO-UHFFFAOYSA-N
XLogP6.11
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
N-(2,4-Dimethylphenyl)-7-(2-fluorophenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437029
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(propan-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416478
5-Methyl-7-(4-methylphenyl)-2-{[(2-methylphenyl)methyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419093
5-Methyl-2-{[(2-methylphenyl)methyl]sulfanyl}-7-(2-methylpropyl)-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419099
N-[4-[2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 1117235
4-{2-(Benzylsulfanyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoic acid
CID 135416469
N-(2,4-Dimethylphenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135419088
7-isopropyl-5-methyl-2-((2-methylbenzyl)thio)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419095
N-(2,4-dimethylphenyl)-5-methyl-2-[(2-methylbenzyl)sulfanyl]-7-(2-methylpropyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135419097
5-Methyl-7-(2-methylphenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437021
7-(3-Chlorophenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437023

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135437028) is N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccccc2)n2nc(SCC(=O)c3ccc(C)cc3)nc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is GNPHDGYNIPXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-18-10-13-22(14-11-18)25(36)17-38-30-33-29-31-21(4)26(27(35(29)34-30)23-8-6-5-7-9-23)28(37)32-24-15-12-19(2)16-20(24)3/h5-16,27H,17H2,1-4H3,(H,32,37)(H,31,33,34).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135437028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).