7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661863) has the molecular formula C30H39N5O4S and a molecular weight of 565.74 g/mol. Its IUPAC name is 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135661863
Molecular Formula	C30H39N5O4S
Molecular Weight	565.74 g/mol
Exact Mass	565.27
IUPAC Name	7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCC)nn32)cc1OCC
InChI	InChI=1S/C30H39N5O4S/c1-6-10-13-18-39-24-17-16-21(19-25(24)38-8-3)27-26(20(5)31-29-33-30(40-9-4)34-35(27)29)28(36)32-22-14-11-12-15-23(22)37-7-2/h11-12,14-17,19,27H,6-10,13,18H2,1-5H3,(H,32,36)(H,31,33,34)
InChIKey	RCZLPBHUPMJHHN-UHFFFAOYSA-N
XLogP	6.68
TPSA	99.53 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661863) is 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCOc1ccc(C2C(C(=O)Nc3ccccc3OCC)=C(C)Nc3nc(SCC)nn32)cc1OCC.

What is the InChIKey of 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is RCZLPBHUPMJHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4S/c1-6-10-13-18-39-24-17-16-21(19-25(24)38-8-3)27-26(20(5)31-29-33-30(40-9-4)34-35(27)29)28(36)32-22-14-11-12-15-23(22)37-7-2/h11-12,14-17,19,27H,6-10,13,18H2,1-5H3,(H,32,36)(H,31,33,34).

What are the key properties of 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 565.74 g/mol, XLogP of 6.68, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-ethoxy-4-pentoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).