N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C18H21N5O2S — CID 135436955

IUPACN-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/C18H21N5O2S/c1-3-4-5-13-6-8-14(9-7-13)19-16(25)11-26-18-22-21-17-20-15(24)10-12(2)23(17)18/h6-10H,3-5,11H2,1-2H3,(H,19,25)(H,20,21,24)
InChIKeyPKKODHGVJYEVRJ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.80
Rot. Bonds7

About N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436955) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
PubChem CID135436955
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1
InChIInChI=1S/C18H21N5O2S/c1-3-4-5-13-6-8-14(9-7-13)19-16(25)11-26-18-22-21-17-20-15(24)10-12(2)23(17)18/h6-10H,3-5,11H2,1-2H3,(H,19,25)(H,20,21,24)
InChIKeyPKKODHGVJYEVRJ-UHFFFAOYSA-N
XLogP2.80
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 9467462
1-(4-Acetyl-5-tridecylsulfanyl-4H-[1,2,4]triazol-3-yl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10626346
2-(5-Phenyl-2-propionyl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-acetamide
CID 1206494
3-amino-N-(4-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole-4-carboxamide
CID 1489723
2-(Benzylsulfanyl)-7-[4-(diethylamino)phenyl]-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5123164
2-[[5,7-bis(ethylamino)-[1,2,4]triazolo[4,3-a][1,3,5]triazin-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 7287267
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide
CID 7862523
N-(2,3-dimethylphenyl)-2-[(7-oxo-5-phenyl-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio]acetamide
CID 135436978
N-(2,5-Dimethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436979
N-(4-Ethylphenyl)-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-A]pyrimidin-3-YL}sulfanyl)acetamide
CID 135436980
N-methyl-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)-N-phenylacetamide
CID 135436988

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436955) is N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nnc3[nH]c(=O)cc(C)n23)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
The InChIKey is PKKODHGVJYEVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-4-5-13-6-8-14(9-7-13)19-16(25)11-26-18-22-21-17-20-15(24)10-12(2)23(17)18/h6-10H,3-5,11H2,1-2H3,(H,19,25)(H,20,21,24).
What are the key properties of N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?
N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[(5-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).