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

C27H33N5O2S — CID 135662564

About 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

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 (PubChem CID 135662564) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135662564
• Molecular Formula: C27H33N5O2S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.24
• IUPAC Name: 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
• SMILES: CCCSc1nc2n(n1)C(c1cccc(OC(C)C)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C27H33N5O2S/c1-7-14-35-27-30-26-28-19(6)23(25(33)29-22-13-8-10-17(4)18(22)5)24(32(26)31-27)20-11-9-12-21(15-20)34-16(2)3/h8-13,15-16,24H,7,14H2,1-6H3,(H,29,33)(H,28,30,31)
• InChIKey: ROMNKEBWVBOKMU-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCSc1nc2n(n1)C(c1cccc(OC(C)C)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

What is the InChIKey of 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?

The InChIKey is ROMNKEBWVBOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-7-14-35-27-30-26-28-19(6)23(25(33)29-22-13-8-10-17(4)18(22)5)24(32(26)31-27)20-11-9-12-21(15-20)34-16(2)3/h8-13,15-16,24H,7,14H2,1-6H3,(H,29,33)(H,28,30,31).

What are the key properties of 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?

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 has a molecular weight of 491.66 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135662564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).