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

C13H16N4O3S — CID 10470521

IUPAC3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCSc1nnc(COC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3S/c1-3-21-13-15-14-12(9-20-2)16(13)8-10-4-6-11(7-5-10)17(18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyKXVZMIORIYNBAL-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.49
Rot. Bonds7

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

3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (PubChem CID 10470521) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
PubChem CID10470521
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
SMILESCCSc1nnc(COC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O3S/c1-3-21-13-15-14-12(9-20-2)16(13)8-10-4-6-11(7-5-10)17(18)19/h4-7H,3,8-9H2,1-2H3
InChIKeyKXVZMIORIYNBAL-UHFFFAOYSA-N
XLogP2.49
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.49
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-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
3-butyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10409437
2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 10361348
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
3-butyl-4-[(4-nitrophenyl)methyl]-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 10366493
[5-[(4-nitrophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314052
2-[[4-benzyl-5-[(3,4-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 1300452
2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetamide
CID 19802748
2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 19632207
2-[5-ethylsulfanyl-4-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 23800373
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole (CID 10470521) is 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is CCSc1nnc(COC)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
The InChIKey is KXVZMIORIYNBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-21-13-15-14-12(9-20-2)16(13)8-10-4-6-11(7-5-10)17(18)19/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole?
3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole has a molecular weight of 308.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-(methoxymethyl)-4-[(4-nitrophenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 10470521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).