N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21ClN6O3S — CID 16880453

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H21ClN6O3S/c1-5-25-16(12-9-24(2)23-17(12)28-4)21-22-18(25)29-10-15(26)20-13-8-11(19)6-7-14(13)27-3/h6-9H,5,10H2,1-4H3,(H,20,26)
InChIKeyPFBDVWPOYZJLOW-UHFFFAOYSA-N
MW436.93 g/mol
LogP3.10
Rot. Bonds8

About N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16880453) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16880453
Molecular FormulaC18H21ClN6O3S
Molecular Weight436.93 g/mol
Exact Mass436.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cn(C)nc1OC
InChIInChI=1S/C18H21ClN6O3S/c1-5-25-16(12-9-24(2)23-17(12)28-4)21-22-18(25)29-10-15(26)20-13-8-11(19)6-7-14(13)27-3/h6-9H,5,10H2,1-4H3,(H,20,26)
InChIKeyPFBDVWPOYZJLOW-UHFFFAOYSA-N
XLogP3.10
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301289
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-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
N-(3-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880389
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16880463
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 126361720
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
ethyl 4-[[2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 16880386
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 17380617
N-benzyl-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880394

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cn(C)nc1OC.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PFBDVWPOYZJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-5-25-16(12-9-24(2)23-17(12)28-4)21-22-18(25)29-10-15(26)20-13-8-11(19)6-7-14(13)27-3/h6-9H,5,10H2,1-4H3,(H,20,26).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 436.93 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16880453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).