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

C15H14N4O3S2 — CID 60517627

IUPAC4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2[N+](=O)[O-])nnc1-c1cccs1
InChIInChI=1S/C15H14N4O3S2/c1-18-14(13-7-4-9-23-13)16-17-15(18)24-10-8-22-12-6-3-2-5-11(12)19(20)21/h2-7,9H,8,10H2,1H3
InChIKeyAQEZOJPFCQPCOF-UHFFFAOYSA-N
MW362.44 g/mol
LogP3.62
Rot. Bonds7

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

4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 60517627) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID60517627
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC Name4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESCn1c(SCCOc2ccccc2[N+](=O)[O-])nnc1-c1cccs1
InChIInChI=1S/C15H14N4O3S2/c1-18-14(13-7-4-9-23-13)16-17-15(18)24-10-8-22-12-6-3-2-5-11(12)19(20)21/h2-7,9H,8,10H2,1H3
InChIKeyAQEZOJPFCQPCOF-UHFFFAOYSA-N
XLogP3.62
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.62
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-ylmethyl)-1,2,4-triazole
CID 47057117
3-methyl-2-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 60515820
4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenesulfonamide
CID 17418415
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749
1-(4-methylphenyl)-5-[2-(2-nitrophenoxy)ethylsulfanyl]tetrazole
CID 55849296
3,4-dicyclopropyl-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 60515376
3-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 18130837
3-[2-(4-bromophenyl)sulfonylethylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 24578401
2-[3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]acetamide
CID 30283978
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
propan-2-yl 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 938448
N-carbamoyl-3-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 47135816

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 60517627) is 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Cn1c(SCCOc2ccccc2[N+](=O)[O-])nnc1-c1cccs1.
What is the InChIKey of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is AQEZOJPFCQPCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-18-14(13-7-4-9-23-13)16-17-15(18)24-10-8-22-12-6-3-2-5-11(12)19(20)21/h2-7,9H,8,10H2,1H3.
What are the key properties of 4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 362.44 g/mol, XLogP of 3.62, 7 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-yl-1,2,4-triazole is sourced from PubChem (CID 60517627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).