N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H21ClN4O3S — CID 19727977

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccccc1
InChIInChI=1S/C20H21ClN4O3S/c1-4-25-19(13-8-6-5-7-9-13)23-24-20(25)29-12-18(26)22-15-11-16(27-2)14(21)10-17(15)28-3/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKeyQKYKWCLFFHBIHC-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.37
Rot. Bonds8

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19727977) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19727977
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccccc1
InChIInChI=1S/C20H21ClN4O3S/c1-4-25-19(13-8-6-5-7-9-13)23-24-20(25)29-12-18(26)22-15-11-16(27-2)14(21)10-17(15)28-3/h5-11H,4,12H2,1-3H3,(H,22,26)
InChIKeyQKYKWCLFFHBIHC-UHFFFAOYSA-N
XLogP4.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301704
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24567551
N-(5-chloro-2,4-dimethoxyphenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24568848
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112770546
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[4-ethyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19717757
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 71006671
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(3,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729325
N-(5-chloro-2-methylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1015118
N-(5-chloro-2-methoxyphenyl)-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301751
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2048319
2-[[2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethoxybenzoic acid
CID 3177875
N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2662166

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19727977) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2cc(OC)c(Cl)cc2OC)nnc1-c1ccccc1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QKYKWCLFFHBIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-4-25-19(13-8-6-5-7-9-13)23-24-20(25)29-12-18(26)22-15-11-16(27-2)14(21)10-17(15)28-3/h5-11H,4,12H2,1-3H3,(H,22,26).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 432.93 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19727977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).