3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

C19H24ClN5OS — CID 78892705

IUPAC3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCOCCCn1c(SCCCc2cnn(C)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H24ClN5OS/c1-24-14-15(13-21-24)7-5-12-27-19-23-22-18(25(19)10-6-11-26-2)16-8-3-4-9-17(16)20/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3
InChIKeyLUZRSBUYOFLWFY-UHFFFAOYSA-N
MW405.96 g/mol
LogP4.09
Rot. Bonds10

About 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (PubChem CID 78892705) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
PubChem CID78892705
Molecular FormulaC19H24ClN5OS
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCOCCCn1c(SCCCc2cnn(C)c2)nnc1-c1ccccc1Cl
InChIInChI=1S/C19H24ClN5OS/c1-24-14-15(13-21-24)7-5-12-27-19-23-22-18(25(19)10-6-11-26-2)16-8-3-4-9-17(16)20/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3
InChIKeyLUZRSBUYOFLWFY-UHFFFAOYSA-N
XLogP4.09
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 54.09
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

1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112774508
N-tert-butyl-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500867
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500854
2-[[5-(2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391863
5-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(2,6-dimethylphenyl)tetrazole
CID 60558354
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16500901
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,7-dimethylimidazo[1,2-a]pyrimidine
CID 4282729
3-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564981
2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 24576919
N-(1-adamantyl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500896
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009317
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
CID 112771203

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (CID 78892705) is 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is COCCCn1c(SCCCc2cnn(C)c2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The InChIKey is LUZRSBUYOFLWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5OS/c1-24-14-15(13-21-24)7-5-12-27-19-23-22-18(25(19)10-6-11-26-2)16-8-3-4-9-17(16)20/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole has a molecular weight of 405.96 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 78892705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).