4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C16H16N4O3S2 — CID 47057117

IUPAC4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O3S2/c1-19-15(11-12-5-4-9-24-12)17-18-16(19)25-10-8-23-14-7-3-2-6-13(14)20(21)22/h2-7,9H,8,10-11H2,1H3
InChIKeyLRFZKTXFTSXLIP-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.55
Rot. Bonds8

About 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 47057117) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID47057117
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC Name4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCn1c(Cc2cccs2)nnc1SCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N4O3S2/c1-19-15(11-12-5-4-9-24-12)17-18-16(19)25-10-8-23-14-7-3-2-6-13(14)20(21)22/h2-7,9H,8,10-11H2,1H3
InChIKeyLRFZKTXFTSXLIP-UHFFFAOYSA-N
XLogP3.55
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 60517627
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 60515820
3-hexylsulfanyl-4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 151395888
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78807556
3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 60515376
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
N-(2-methoxy-4-nitrophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18085329
4-methyl-3-[2-[(2S)-oxan-2-yl]oxyethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 100706985
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
CID 55849296
ethyl N-[2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]carbamate
CID 7742503

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 47057117) is 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Cn1c(Cc2cccs2)nnc1SCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is LRFZKTXFTSXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-19-15(11-12-5-4-9-24-12)17-18-16(19)25-10-8-23-14-7-3-2-6-13(14)20(21)22/h2-7,9H,8,10-11H2,1H3.
What are the key properties of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 376.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 47057117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).