3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

C14H18N4O3S — CID 2902199

IUPAC3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-3-4-7-21-13-6-5-11(8-12(13)18(19)20)9-22-14-15-10(2)16-17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16,17)
InChIKeyXWBYSABLLPOCID-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.49
Rot. Bonds8

About 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole

3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (PubChem CID 2902199) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
PubChem CID2902199
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O3S/c1-3-4-7-21-13-6-5-11(8-12(13)18(19)20)9-22-14-15-10(2)16-17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16,17)
InChIKeyXWBYSABLLPOCID-UHFFFAOYSA-N
XLogP3.49
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(4-Methoxy-3-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2062299
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
4-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-2-nitro-phenol
CID 827898
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
2-[[5-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342246
2-[[5-[4-(3-methylphenoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555604
3-[(4-tert-butylphenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1242502
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 693015
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole (CID 2902199) is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is CCCCOc1ccc(CSc2n[nH]c(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is XWBYSABLLPOCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-3-4-7-21-13-6-5-11(8-12(13)18(19)20)9-22-14-15-10(2)16-17-14/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole?
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 322.39 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 2902199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).