N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21FN6O3S — CID 16880497

IUPACN-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H21FN6O3S/c1-24-10-12(17(23-24)28-3)16-21-22-18(25(16)8-9-27-2)29-11-15(26)20-14-7-5-4-6-13(14)19/h4-7,10H,8-9,11H2,1-3H3,(H,20,26)
InChIKeyDTYYRCPGFWMQDC-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.20
Rot. Bonds9

About N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16880497) has the molecular formula C18H21FN6O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16880497
Molecular FormulaC18H21FN6O3S
Molecular Weight420.47 g/mol
Exact Mass420.14
IUPAC NameN-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H21FN6O3S/c1-24-10-12(17(23-24)28-3)16-21-22-18(25(16)8-9-27-2)29-11-15(26)20-14-7-5-4-6-13(14)19/h4-7,10H,8-9,11H2,1-3H3,(H,20,26)
InChIKeyDTYYRCPGFWMQDC-UHFFFAOYSA-N
XLogP2.20
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880508
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-(1,3-benzodioxol-5-yl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880509
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212558
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
2-[[5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16880907
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
CID 16880466
N-(2-methoxyethyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880309
2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3213919
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 9362849

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16880497) is N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cn(C)nc1OC.
What is the InChIKey of N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DTYYRCPGFWMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3S/c1-24-10-12(17(23-24)28-3)16-21-22-18(25(16)8-9-27-2)29-11-15(26)20-14-7-5-4-6-13(14)19/h4-7,10H,8-9,11H2,1-3H3,(H,20,26).
What are the key properties of N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.47 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16880497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).