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

C12H12N8OS2 — CID 91776454

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESNc1nnc(SCC(=O)NCc2nc(-c3ccncc3)n[nH]2)s1
InChIInChI=1S/C12H12N8OS2/c13-11-19-20-12(23-11)22-6-9(21)15-5-8-16-10(18-17-8)7-1-3-14-4-2-7/h1-4H,5-6H2,(H2,13,19)(H,15,21)(H,16,17,18)
InChIKeyDNVUSKOYWUPKQW-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.71
Rot. Bonds6

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide (PubChem CID 91776454) has the molecular formula C12H12N8OS2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
PubChem CID91776454
Molecular FormulaC12H12N8OS2
Molecular Weight348.42 g/mol
Exact Mass348.06
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESNc1nnc(SCC(=O)NCc2nc(-c3ccncc3)n[nH]2)s1
InChIInChI=1S/C12H12N8OS2/c13-11-19-20-12(23-11)22-6-9(21)15-5-8-16-10(18-17-8)7-1-3-14-4-2-7/h1-4H,5-6H2,(H2,13,19)(H,15,21)(H,16,17,18)
InChIKeyDNVUSKOYWUPKQW-UHFFFAOYSA-N
XLogP0.71
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
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N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-2-carboxamide
CID 25106890
(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 97283340
5-(5-methylthiophen-2-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1H-pyrazole-3-carboxamide
CID 70788775
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 30580573
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 17393461
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylpyrimidin-2-yl)acetamide
CID 2458295
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(4-propylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8632772
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1-propan-2-ylbenzimidazol-2-yl)methyl]acetamide
CID 77089289
N-[[3-acetamido-5-[[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2,4,6-trimethylphenyl]methyl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 51066194
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-2-phenylbutyl]acetamide
CID 30687916

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide (CID 91776454) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide is Nc1nnc(SCC(=O)NCc2nc(-c3ccncc3)n[nH]2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The InChIKey is DNVUSKOYWUPKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N8OS2/c13-11-19-20-12(23-11)22-6-9(21)15-5-8-16-10(18-17-8)7-1-3-14-4-2-7/h1-4H,5-6H2,(H2,13,19)(H,15,21)(H,16,17,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide has a molecular weight of 348.42 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide is sourced from PubChem (CID 91776454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).