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

C29H37N5O3S — CID 135662609

IUPAC7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccccc1C1C(C(=O)Nc2ccccc2OCC)=C(C)Nc2nc(SCCCC)nn21
InChIInChI=1S/C29H37N5O3S/c1-5-8-18-37-23-16-12-10-14-21(23)26-25(27(35)31-22-15-11-13-17-24(22)36-7-3)20(4)30-28-32-29(33-34(26)28)38-19-9-6-2/h10-17,26H,5-9,18-19H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyHULCPDHZNCWYIF-UHFFFAOYSA-N
MW535.71 g/mol
LogP6.68
Rot. Bonds13

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

7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662609) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135662609
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccccc1C1C(C(=O)Nc2ccccc2OCC)=C(C)Nc2nc(SCCCC)nn21
InChIInChI=1S/C29H37N5O3S/c1-5-8-18-37-23-16-12-10-14-21(23)26-25(27(35)31-22-15-11-13-17-24(22)36-7-3)20(4)30-28-32-29(33-34(26)28)38-19-9-6-2/h10-17,26H,5-9,18-19H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyHULCPDHZNCWYIF-UHFFFAOYSA-N
XLogP6.68
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660309
2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660121
2-butylsulfanyl-7-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662901
2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660149
N-(2-ethoxyphenyl)-5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662177
2-butylsulfanyl-7-(3,4-diethoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660650
7-(4-bromophenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660295
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
methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662856
2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660530
2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660485
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

Frequently Asked Questions

What is the IUPAC name of 7-(2-butoxyphenyl)-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-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662609) is 7-(2-butoxyphenyl)-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-(2-butoxyphenyl)-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-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccccc1C1C(C(=O)Nc2ccccc2OCC)=C(C)Nc2nc(SCCCC)nn21.
What is the InChIKey of 7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is HULCPDHZNCWYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-5-8-18-37-23-16-12-10-14-21(23)26-25(27(35)31-22-15-11-13-17-24(22)36-7-3)20(4)30-28-32-29(33-34(26)28)38-19-9-6-2/h10-17,26H,5-9,18-19H2,1-4H3,(H,31,35)(H,30,32,33).
What are the key properties of 7-(2-butoxyphenyl)-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2-butoxyphenyl)-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 535.71 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butoxyphenyl)-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 135662609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).