N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

C17H16N4OS2 — CID 17449302

IUPACN-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCc2ccccc21
InChIInChI=1S/C17H16N4OS2/c22-15(18-13-8-7-11-4-1-2-5-12(11)13)10-21-16(19-20-17(21)23)14-6-3-9-24-14/h1-6,9,13H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyPMKZLMSJHRRBEQ-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.47
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide

N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 17449302) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID17449302
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC NameN-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCc2ccccc21
InChIInChI=1S/C17H16N4OS2/c22-15(18-13-8-7-11-4-1-2-5-12(11)13)10-21-16(19-20-17(21)23)14-6-3-9-24-14/h1-6,9,13H,7-8,10H2,(H,18,22)(H,20,23)
InChIKeyPMKZLMSJHRRBEQ-UHFFFAOYSA-N
XLogP3.47
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271897
N-[(1S,2S)-2-methylcyclohexyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 34271889
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 32867306
N-(6-oxaspiro[4.5]decan-9-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 102559979
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547801
N-(4-anilinophenyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18269318
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
N-(6-methyl-2-pyridinyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 17425112
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24547798
N-heptan-2-yl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46571169
N-cyclohexyl-N-methyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 27670704
N-(1H-benzimidazol-2-ylmethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 18105191

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 17449302) is N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NC1CCc2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is PMKZLMSJHRRBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c22-15(18-13-8-7-11-4-1-2-5-12(11)13)10-21-16(19-20-17(21)23)14-6-3-9-24-14/h1-6,9,13H,7-8,10H2,(H,18,22)(H,20,23).
What are the key properties of N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 356.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 17449302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).