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

C22H25N5O2S — CID 135694006

IUPAC2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCSc1nc2n(n1)C(c1ccco1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C22H25N5O2S/c1-4-5-13-30-22-25-21-23-15(3)18(19(27(21)26-22)17-7-6-12-29-17)20(28)24-16-10-8-14(2)9-11-16/h6-12,19H,4-5,13H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyWOLFVSWMQKWTCV-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.00
Rot. Bonds7

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

2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694006) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135694006
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCSc1nc2n(n1)C(c1ccco1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C22H25N5O2S/c1-4-5-13-30-22-25-21-23-15(3)18(19(27(21)26-22)17-7-6-12-29-17)20(28)24-16-10-8-14(2)9-11-16/h6-12,19H,4-5,13H2,1-3H3,(H,24,28)(H,23,25,26)
InChIKeyWOLFVSWMQKWTCV-UHFFFAOYSA-N
XLogP5.00
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 55.00
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

2-butylsulfanyl-7-(2-fluorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694020
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
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
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
methyl 7-(furan-2-yl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807908
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
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
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-5-methyl-7-(3-methylthiophen-2-yl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694366
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
2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659989
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

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694006) is 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccco1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.
What is the InChIKey of 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is WOLFVSWMQKWTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-5-13-30-22-25-21-23-15(3)18(19(27(21)26-22)17-7-6-12-29-17)20(28)24-16-10-8-14(2)9-11-16/h6-12,19H,4-5,13H2,1-3H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-7-(furan-2-yl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).