N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H27N5OS2 — CID 135419088

IUPACN-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C27H27N5OS2/c1-16-7-5-8-20(14-16)15-35-27-30-26-28-19(4)23(24(32(26)31-27)22-9-6-12-34-22)25(33)29-21-11-10-17(2)13-18(21)3/h5-14,24H,15H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyBSYLUBONFZXLBR-UHFFFAOYSA-N
MW501.68 g/mol
LogP6.48
Rot. Bonds6

About N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419088) has the molecular formula C27H27N5OS2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419088
Molecular FormulaC27H27N5OS2
Molecular Weight501.68 g/mol
Exact Mass501.17
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C27H27N5OS2/c1-16-7-5-8-20(14-16)15-35-27-30-26-28-19(4)23(24(32(26)31-27)22-9-6-12-34-22)25(33)29-21-11-10-17(2)13-18(21)3/h5-14,24H,15H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyBSYLUBONFZXLBR-UHFFFAOYSA-N
XLogP6.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-(2,4-dimethylphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416481
5-methyl-N-phenyl-7-(2-thienyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792501
5-methyl-7-(3-methyl-2-thienyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792593
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
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
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321
N-(2,4-Dimethylphenyl)-5-methyl-7-(3-methylthiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410490
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419088) is N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-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-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccs2)n2nc(SCc3cccc(C)c3)nc2N1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is BSYLUBONFZXLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS2/c1-16-7-5-8-20(14-16)15-35-27-30-26-28-19(4)23(24(32(26)31-27)22-9-6-12-34-22)25(33)29-21-11-10-17(2)13-18(21)3/h5-14,24H,15H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 501.68 g/mol, XLogP of 6.48, 6 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-[(3-methylphenyl)methylsulfanyl]-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).