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

C20H22N4O4S — CID 34088506

IUPAC3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S/c1-3-4-11-28-18-10-9-14(12-16(18)24(25)26)13-29-20-21-19(22-23-20)15-7-5-6-8-17(15)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22,23)
InChIKeyGCFYDGCNVYVPTM-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.86
Rot. Bonds10

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

3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 34088506) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID34088506
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole
SMILESCCCCOc1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O4S/c1-3-4-11-28-18-10-9-14(12-16(18)24(25)26)13-29-20-21-19(22-23-20)15-7-5-6-8-17(15)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22,23)
InChIKeyGCFYDGCNVYVPTM-UHFFFAOYSA-N
XLogP4.86
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
5-(4-methoxyphenyl)-3-[2-(2-nitrophenoxy)ethylsulfanyl]-1H-1,2,4-triazole
CID 47057673
3-[(4-chlorophenyl)methylsulfanyl]-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 2303295
3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1H-1,2,4-triazole
CID 8954102
5-(5-chloro-2-methoxyphenyl)-3-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982417
5-(5-chloro-2-methoxyphenyl)-3-[(2-ethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982510
5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-7-one
CID 46336335
1-[[5-(4,5-dimethoxy-2-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610664
5-[[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-methyl-3-nitro-1,2,4-triazole
CID 5301450
6-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-7H-purine
CID 86663939
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
CID 53313725

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole (CID 34088506) is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole is CCCCOc1ccc(CSc2n[nH]c(-c3ccccc3OC)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is GCFYDGCNVYVPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-4-11-28-18-10-9-14(12-16(18)24(25)26)13-29-20-21-19(22-23-20)15-7-5-6-8-17(15)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole?
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 414.49 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 34088506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).