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

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

2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694077) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135694077
Molecular Formula	C26H31N5O3S
Molecular Weight	493.63 g/mol
Exact Mass	493.21
IUPAC Name	2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2
InChI	InChI=1S/C26H31N5O3S/c1-5-7-16-35-26-29-25-27-17(3)22(24(32)28-20-10-8-9-11-21(20)33-4)23(31(25)30-26)18-12-14-19(15-13-18)34-6-2/h8-15,23H,5-7,16H2,1-4H3,(H,28,32)(H,27,29,30)
InChIKey	HIDSBWJBWOIFCG-UHFFFAOYSA-N
XLogP	5.51
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.51
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 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694077) is 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2.

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

The InChIKey is HIDSBWJBWOIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-5-7-16-35-26-29-25-27-17(3)22(24(32)28-20-10-8-9-11-21(20)33-4)23(31(25)30-26)18-12-14-19(15-13-18)34-6-2/h8-15,23H,5-7,16H2,1-4H3,(H,28,32)(H,27,29,30).

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

2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).