1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H16N4O3S2 — CID 112770581

IUPAC1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3S2/c26-19(15-6-4-9-17(12-15)25(27)28)14-30-21-23-22-20(13-18-10-5-11-29-18)24(21)16-7-2-1-3-8-16/h1-12H,13-14H2
InChIKeyGUZHHSPZXIGGQZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.80
Rot. Bonds8

About 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112770581) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID112770581
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC Name1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O3S2/c26-19(15-6-4-9-17(12-15)25(27)28)14-30-21-23-22-20(13-18-10-5-11-29-18)24(21)16-7-2-1-3-8-16/h1-12H,13-14H2
InChIKeyGUZHHSPZXIGGQZ-UHFFFAOYSA-N
XLogP4.80
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1281681
2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 21371259
N-cyclopropyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659734
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 3485482
1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2972997
N-pentyl-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40670199
N-(3,5-dimethoxyphenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55363313
N-[2-[4-(3-chlorophenyl)-5-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]acetamide
CID 4226286
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38117858
1-(3,5-dimethylpiperidin-1-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55363441
1-(4-fluorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21371301

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112770581) is 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GUZHHSPZXIGGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c26-19(15-6-4-9-17(12-15)25(27)28)14-30-21-23-22-20(13-18-10-5-11-29-18)24(21)16-7-2-1-3-8-16/h1-12H,13-14H2.
What are the key properties of 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 436.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112770581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).