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

C21H19FN4O4S — CID 112802403

IUPAC2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19FN4O4S/c22-16-8-6-14(7-9-16)20-23-24-21(25(20)12-18-5-2-10-30-18)31-13-19(27)15-3-1-4-17(11-15)26(28)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2
InChIKeyCLGCPEDCBWXDMO-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.15
Rot. Bonds8

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

2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (PubChem CID 112802403) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
PubChem CID112802403
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19FN4O4S/c22-16-8-6-14(7-9-16)20-23-24-21(25(20)12-18-5-2-10-30-18)31-13-19(27)15-3-1-4-17(11-15)26(28)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2
InChIKeyCLGCPEDCBWXDMO-UHFFFAOYSA-N
XLogP4.15
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.15
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

2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
3-Nitro-4-[[4-(2-oxolanylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]benzamide
CID 3304642
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
CID 2085904
3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 2086062
N-[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
CID 2082380
N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzamide
CID 2124703
2-fluoro-N-[3-[4-methyl-5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2936544
1-(4-fluorophenyl)-2-{[4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 1313556
2-[[5-(3-Nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1,2-diphenylethanone
CID 2927005
2-{[4-ethyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}-1-(3-nitrophenyl)ethanone
CID 1249181
2-[[4-Ethyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2202429
1-(4-fluorophenyl)-2-{[5-(4-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 2214178

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone (CID 112802403) is 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is O=C(CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
The InChIKey is CLGCPEDCBWXDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c22-16-8-6-14(7-9-16)20-23-24-21(25(20)12-18-5-2-10-30-18)31-13-19(27)15-3-1-4-17(11-15)26(28)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2.
What are the key properties of 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone?
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone has a molecular weight of 442.47 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 112802403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).