2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide

C18H19N5OS — CID 8010924

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
SMILESNc1nc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1
InChIInChI=1S/C18H19N5OS/c19-17-20-18(22-21-17)25-13-16(24)23(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H3,19,20,21,22)
InChIKeyHBHMLTCTTZAKAA-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.71
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide (PubChem CID 8010924) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
PubChem CID8010924
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
SMILESNc1nc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1
InChIInChI=1S/C18H19N5OS/c19-17-20-18(22-21-17)25-13-16(24)23(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H3,19,20,21,22)
InChIKeyHBHMLTCTTZAKAA-UHFFFAOYSA-N
XLogP2.71
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-benzyl-N-(furan-2-ylmethyl)acetamide
CID 9019405
N,N-dibenzyl-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607337
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18134301
N,N-dibenzyl-2-[3-[2-(dibenzylamino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylacetamide
CID 3641810
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
2-amino-N,N-dibenzylacetamide
CID 11107897
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 43243226
N-[(4-methylphenyl)methyl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 55518512
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-3-phenylpropanamide
CID 146089254
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide (CID 8010924) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide is Nc1nc(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide?
The InChIKey is HBHMLTCTTZAKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c19-17-20-18(22-21-17)25-13-16(24)23(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-13H2,(H3,19,20,21,22).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide has a molecular weight of 353.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide is sourced from PubChem (CID 8010924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).