7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662637) has the molecular formula C26H30BrN5O3S and a molecular weight of 572.53 g/mol. Its IUPAC name is 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135662637
Molecular Formula	C26H30BrN5O3S
Molecular Weight	572.53 g/mol
Exact Mass	571.13
IUPAC Name	7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OC)C(C(=O)Nc1ccccc1OCC)=C(C)N2
InChI	InChI=1S/C26H30BrN5O3S/c1-5-7-14-36-26-30-25-28-16(3)22(24(33)29-19-10-8-9-11-21(19)35-6-2)23(32(25)31-26)18-15-17(27)12-13-20(18)34-4/h8-13,15,23H,5-7,14H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKey	IOKVLLCAHFKEFB-UHFFFAOYSA-N
XLogP	6.27
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662637) is 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OC)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

What is the InChIKey of 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is IOKVLLCAHFKEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O3S/c1-5-7-14-36-26-30-25-28-16(3)22(24(33)29-19-10-8-9-11-21(19)35-6-2)23(32(25)31-26)18-15-17(27)12-13-20(18)34-4/h8-13,15,23H,5-7,14H2,1-4H3,(H,29,33)(H,28,30,31).

What are the key properties of 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 572.53 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-methoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).