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

C16H16N4O2S2 — CID 17419952

IUPAC4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O2S2/c1-11(12-5-3-6-13(9-12)20(21)22)24-16-18-17-15(19(16)2)10-14-7-4-8-23-14/h3-9,11H,10H2,1-2H3
InChIKeyRKWKJJKNZFDODH-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.23
Rot. Bonds6

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

4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 17419952) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID17419952
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESCC(Sc1nnc(Cc2cccs2)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O2S2/c1-11(12-5-3-6-13(9-12)20(21)22)24-16-18-17-15(19(16)2)10-14-7-4-8-23-14/h3-9,11H,10H2,1-2H3
InChIKeyRKWKJJKNZFDODH-UHFFFAOYSA-N
XLogP4.23
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
4-methyl-3-[(4-nitrophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 1248872
3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8652205
(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7742536
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
4-methyl-2-[(1S)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-pyrimidin-6-one
CID 136833006
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-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
2-(4-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17454297
N-carbamoyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16511422
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 17419952) is 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is CC(Sc1nnc(Cc2cccs2)n1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is RKWKJJKNZFDODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-11(12-5-3-6-13(9-12)20(21)22)24-16-18-17-15(19(16)2)10-14-7-4-8-23-14/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 360.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 17419952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).