3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole

C23H29N3O3S — CID 5042767

IUPAC3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCCc2nnc(SCCOc3ccccc3OC)n2C)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-16-19(27-3)13-12-18(17)8-7-11-22-24-25-23(26(22)2)30-15-14-29-21-10-6-5-9-20(21)28-4/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3
InChIKeyLNDOXBBQGVZGPQ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.49
Rot. Bonds11

About 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole

3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 5042767) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID5042767
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCCc2nnc(SCCOc3ccccc3OC)n2C)c(C)c1
InChIInChI=1S/C23H29N3O3S/c1-17-16-19(27-3)13-12-18(17)8-7-11-22-24-25-23(26(22)2)30-15-14-29-21-10-6-5-9-20(21)28-4/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3
InChIKeyLNDOXBBQGVZGPQ-UHFFFAOYSA-N
XLogP4.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4021925
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5037547
N-(3-chlorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4672124
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3623328
3-[(2-chlorophenoxy)methyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161499
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
CID 78295757
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503
2,4-dimethoxy-N-[2-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26345319
4-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole (CID 5042767) is 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CCCc2nnc(SCCOc3ccccc3OC)n2C)c(C)c1.
What is the InChIKey of 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is LNDOXBBQGVZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-16-19(27-3)13-12-18(17)8-7-11-22-24-25-23(26(22)2)30-15-14-29-21-10-6-5-9-20(21)28-4/h5-6,9-10,12-13,16H,7-8,11,14-15H2,1-4H3.
What are the key properties of 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole?
3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 427.57 g/mol, XLogP of 4.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 5042767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).