3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

C22H26ClN3O2S — CID 43869591

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccccc1OC(C)c1nnc(SCc2ccccc2Cl)n1CC(C)C
InChIInChI=1S/C22H26ClN3O2S/c1-15(2)13-26-21(16(3)28-20-12-8-7-11-19(20)27-4)24-25-22(26)29-14-17-9-5-6-10-18(17)23/h5-12,15-16H,13-14H2,1-4H3
InChIKeyZWSOCRINZUCACL-UHFFFAOYSA-N
MW431.99 g/mol
LogP6.03
Rot. Bonds9

About 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 43869591) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID43869591
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
SMILESCOc1ccccc1OC(C)c1nnc(SCc2ccccc2Cl)n1CC(C)C
InChIInChI=1S/C22H26ClN3O2S/c1-15(2)13-26-21(16(3)28-20-12-8-7-11-19(20)27-4)24-25-22(26)29-14-17-9-5-6-10-18(17)23/h5-12,15-16H,13-14H2,1-4H3
InChIKeyZWSOCRINZUCACL-UHFFFAOYSA-N
XLogP6.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.99
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
3-[1-(2-chloro-5-methylphenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19635186
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazole
CID 43869385
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643809
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 43884157
N-(4-chloro-2-fluorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869519
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 43869638
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43869645
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869589
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 43883219
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
CID 112776960

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole (CID 43869591) is 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is COc1ccccc1OC(C)c1nnc(SCc2ccccc2Cl)n1CC(C)C.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is ZWSOCRINZUCACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-15(2)13-26-21(16(3)28-20-12-8-7-11-19(20)27-4)24-25-22(26)29-14-17-9-5-6-10-18(17)23/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 431.99 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 43869591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).