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

C27H33N5O2S — CID 135807635

IUPAC7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc(SCCC)nn32)cc1
InChIInChI=1S/C27H33N5O2S/c1-5-7-16-34-22-14-10-20(11-15-22)24-23(25(33)29-21-12-8-18(3)9-13-21)19(4)28-26-30-27(31-32(24)26)35-17-6-2/h8-15,24H,5-7,16-17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyJKICAMNEQGLGCF-UHFFFAOYSA-N
MW491.66 g/mol
LogP6.20
Rot. Bonds10

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

7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807635) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135807635
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC Name7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc(SCCC)nn32)cc1
InChIInChI=1S/C27H33N5O2S/c1-5-7-16-34-22-14-10-20(11-15-22)24-23(25(33)29-21-12-8-18(3)9-13-21)19(4)28-26-30-27(31-32(24)26)35-17-6-2/h8-15,24H,5-7,16-17H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyJKICAMNEQGLGCF-UHFFFAOYSA-N
XLogP6.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(4-methylphenyl)-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807749
2-butylsulfanyl-7-(4-ethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694046
5-methyl-N-(4-methylphenyl)-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807751
2-butylsulfanyl-7-(4-chlorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694031
methyl 4-[2-butylsulfanyl-5-methyl-6-[(4-methylphenyl)carbamoyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135694061
7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135693771
7-(4-methoxyphenyl)-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806937
5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806938
2-butylsulfanyl-7-[4-(dimethylamino)phenyl]-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694038
7-(3-methoxy-4-propoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807647
methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807065
1-[5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807099

Frequently Asked Questions

What is the IUPAC name of 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807635) is 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccc(C2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3nc(SCCC)nn32)cc1.
What is the InChIKey of 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JKICAMNEQGLGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-5-7-16-34-22-14-10-20(11-15-22)24-23(25(33)29-21-12-8-18(3)9-13-21)19(4)28-26-30-27(31-32(24)26)35-17-6-2/h8-15,24H,5-7,16-17H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-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 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).