N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C13H20N6OS2 — CID 47000575

IUPACN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(CC(C)C)c2ncnn2C)s1
InChIInChI=1S/C13H20N6OS2/c1-8(2)5-10(12-14-7-15-19(12)4)16-11(20)6-21-13-18-17-9(3)22-13/h7-8,10H,5-6H2,1-4H3,(H,16,20)
InChIKeyAFGLTHSATNRHBR-UHFFFAOYSA-N
MW340.48 g/mol
LogP1.97
Rot. Bonds7

About N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 47000575) has the molecular formula C13H20N6OS2 and a molecular weight of 340.48 g/mol. Its IUPAC name is N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID47000575
Molecular FormulaC13H20N6OS2
Molecular Weight340.48 g/mol
Exact Mass340.11
IUPAC NameN-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(CC(C)C)c2ncnn2C)s1
InChIInChI=1S/C13H20N6OS2/c1-8(2)5-10(12-14-7-15-19(12)4)16-11(20)6-21-13-18-17-9(3)22-13/h7-8,10H,5-6H2,1-4H3,(H,16,20)
InChIKeyAFGLTHSATNRHBR-UHFFFAOYSA-N
XLogP1.97
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 47000575) is N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(CC(C)C)c2ncnn2C)s1.
What is the InChIKey of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is AFGLTHSATNRHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS2/c1-8(2)5-10(12-14-7-15-19(12)4)16-11(20)6-21-13-18-17-9(3)22-13/h7-8,10H,5-6H2,1-4H3,(H,16,20).
What are the key properties of N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 340.48 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 47000575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).