N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

C17H19N5O2S2 — CID 7202424

IUPACN-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-14(23)10-25-17-21-22-15(24)11(2)19-20-16(22)26-17/h6-9H,3-5,10H2,1-2H3,(H,18,23)
InChIKeyXAPVBYLQYTYEAR-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.93
Rot. Bonds7

About N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 7202424) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
PubChem CID7202424
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC NameN-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1
InChIInChI=1S/C17H19N5O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-14(23)10-25-17-21-22-15(24)11(2)19-20-16(22)26-17/h6-9H,3-5,10H2,1-2H3,(H,18,23)
InChIKeyXAPVBYLQYTYEAR-UHFFFAOYSA-N
XLogP2.93
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 7202424) is N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The InChIKey is XAPVBYLQYTYEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-3-4-5-12-6-8-13(9-7-12)18-14(23)10-25-17-21-22-15(24)11(2)19-20-16(22)26-17/h6-9H,3-5,10H2,1-2H3,(H,18,23).
What are the key properties of N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 389.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 7202424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).