4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine

C22H24N6OS — CID 56528048

IUPAC4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCCCCCn3cccn3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H24N6OS/c1-29-20-8-6-19(7-9-20)28-21(18-10-13-23-14-11-18)25-26-22(28)30-17-4-2-3-15-27-16-5-12-24-27/h5-14,16H,2-4,15,17H2,1H3
InChIKeyDZWZNYNFJACICM-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.50
Rot. Bonds10

About 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine

4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 56528048) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID56528048
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(-n2c(SCCCCCn3cccn3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C22H24N6OS/c1-29-20-8-6-19(7-9-20)28-21(18-10-13-23-14-11-18)25-26-22(28)30-17-4-2-3-15-27-16-5-12-24-27/h5-14,16H,2-4,15,17H2,1H3
InChIKeyDZWZNYNFJACICM-UHFFFAOYSA-N
XLogP4.50
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

methyl 2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1051365
4-[4-(4-chlorophenyl)-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 86776911
2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline
CID 146455347
4-[4-(4-methoxyphenyl)-5-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 134117950
3-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78762972
N-carbamoyl-3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25357345
N-(2-ethylphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1081389
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1132069
N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516458
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 42985157
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(2,6-difluorophenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516446

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine (CID 56528048) is 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine is COc1ccc(-n2c(SCCCCCn3cccn3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is DZWZNYNFJACICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-29-20-8-6-19(7-9-20)28-21(18-10-13-23-14-11-18)25-26-22(28)30-17-4-2-3-15-27-16-5-12-24-27/h5-14,16H,2-4,15,17H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 420.54 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-5-(5-pyrazol-1-ylpentylsulfanyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 56528048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).