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

C11H12N4O2S — CID 17422817

IUPAC4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCC(Sc1nncn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-8(18-11-13-12-7-14(11)2)9-4-3-5-10(6-9)15(16)17/h3-8H,1-2H3
InChIKeyDJQFGUCQTBAJMM-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.58
Rot. Bonds4

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

4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (PubChem CID 17422817) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
PubChem CID17422817
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
SMILESCC(Sc1nncn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O2S/c1-8(18-11-13-12-7-14(11)2)9-4-3-5-10(6-9)15(16)17/h3-8H,1-2H3
InChIKeyDJQFGUCQTBAJMM-UHFFFAOYSA-N
XLogP2.58
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.58
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-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
4-(furan-2-ylmethyl)-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 51302426
4-methyl-3-[2-(3-nitrophenyl)propyl]-1,2,4-triazole
CID 139350400
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
1-(4-methylphenyl)-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyltetrazole
CID 8684651
1-(4-methylphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]tetrazole
CID 51225272
2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
CID 25439389
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole (CID 17422817) is 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is CC(Sc1nncn1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is DJQFGUCQTBAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-8(18-11-13-12-7-14(11)2)9-4-3-5-10(6-9)15(16)17/h3-8H,1-2H3.
What are the key properties of 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole?
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 264.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17422817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).