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

C21H24ClN3OS — CID 126354880

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCCc2nnc(SCc3ccccc3Cl)n2C)cc1C
InChIInChI=1S/C21H24ClN3OS/c1-15-13-16(11-12-19(15)26-3)7-6-10-20-23-24-21(25(20)2)27-14-17-8-4-5-9-18(17)22/h4-5,8-9,11-13H,6-7,10,14H2,1-3H3
InChIKeyUJFZWNWMKRHODT-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.25
Rot. Bonds8

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

3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole (PubChem CID 126354880) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
PubChem CID126354880
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CCCc2nnc(SCc3ccccc3Cl)n2C)cc1C
InChIInChI=1S/C21H24ClN3OS/c1-15-13-16(11-12-19(15)26-3)7-6-10-20-23-24-21(25(20)2)27-14-17-8-4-5-9-18(17)22/h4-5,8-9,11-13H,6-7,10,14H2,1-3H3
InChIKeyUJFZWNWMKRHODT-UHFFFAOYSA-N
XLogP5.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363012
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
2-[[5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 126351002
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
2-[[4-ethyl-5-[3-(4-methoxy-3-methylphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71945374
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylaniline
CID 1164594
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 55753603

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole (CID 126354880) is 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole is COc1ccc(CCCc2nnc(SCc3ccccc3Cl)n2C)cc1C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole?
The InChIKey is UJFZWNWMKRHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-15-13-16(11-12-19(15)26-3)7-6-10-20-23-24-21(25(20)2)27-14-17-8-4-5-9-18(17)22/h4-5,8-9,11-13H,6-7,10,14H2,1-3H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole has a molecular weight of 401.96 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 126354880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).