3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

C18H18N4O2S — CID 25438457

IUPAC3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(Cc2ccccc2)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O2S/c1-13(15-9-6-10-16(12-15)22(23)24)25-18-20-19-17(21(18)2)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3/t13-/m1/s1
InChIKeySTUXBWWWJSTHAW-CYBMUJFWSA-N
MW354.44 g/mol
LogP4.17
Rot. Bonds6

About 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (PubChem CID 25438457) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
PubChem CID25438457
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESC[C@@H](Sc1nnc(Cc2ccccc2)n1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N4O2S/c1-13(15-9-6-10-16(12-15)22(23)24)25-18-20-19-17(21(18)2)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3/t13-/m1/s1
InChIKeySTUXBWWWJSTHAW-CYBMUJFWSA-N
XLogP4.17
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 16960570
3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8652205
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
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4858615
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
3-benzyl-4-methyl-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazole
CID 17264351
3-cyclopropyl-5-[1-(3-nitrophenyl)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18091192
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 7714545
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (CID 25438457) is 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is C[C@@H](Sc1nnc(Cc2ccccc2)n1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The InChIKey is STUXBWWWJSTHAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13(15-9-6-10-16(12-15)22(23)24)25-18-20-19-17(21(18)2)11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole has a molecular weight of 354.44 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 25438457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).