3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole

C18H23N5O3S — CID 16880445

IUPAC3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H23N5O3S/c1-6-23-16(15-10-22(2)21-17(15)26-5)19-20-18(23)27-11-12-7-13(24-3)9-14(8-12)25-4/h7-10H,6,11H2,1-5H3
InChIKeyZEQZLEMTECEWMH-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.02
Rot. Bonds8

About 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole

3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 16880445) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
PubChem CID16880445
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
SMILESCCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H23N5O3S/c1-6-23-16(15-10-22(2)21-17(15)26-5)19-20-18(23)27-11-12-7-13(24-3)9-14(8-12)25-4/h7-10H,6,11H2,1-5H3
InChIKeyZEQZLEMTECEWMH-UHFFFAOYSA-N
XLogP3.02
TPSA76.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880341
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16880463
N-benzyl-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880394
4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
CID 16880466
N-(2,4-difluorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880368
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880453
3-[(3-bromophenyl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 92645023

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole (CID 16880445) is 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole is CCn1c(SCc2cc(OC)cc(OC)c2)nnc1-c1cn(C)nc1OC.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is ZEQZLEMTECEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-6-23-16(15-10-22(2)21-17(15)26-5)19-20-18(23)27-11-12-7-13(24-3)9-14(8-12)25-4/h7-10H,6,11H2,1-5H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole?
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 389.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 16880445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).