2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

C21H22ClN3O4S — CID 2638561

IUPAC2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-27-11-10-25-20(14-4-6-15(22)7-5-14)23-24-21(25)30-13-18(26)17-9-8-16(28-2)12-19(17)29-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyTVPYOKDXLSDKSA-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.24
Rot. Bonds10

About 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone

2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (PubChem CID 2638561) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
PubChem CID2638561
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-27-11-10-25-20(14-4-6-15(22)7-5-14)23-24-21(25)30-13-18(26)17-9-8-16(28-2)12-19(17)29-3/h4-9,12H,10-11,13H2,1-3H3
InChIKeyTVPYOKDXLSDKSA-UHFFFAOYSA-N
XLogP4.24
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2193534
1-(2,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 38862602
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
N,N-diethyl-2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3170169
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 35640704
ethyl 5-[2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4597800
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3937697
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
2-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 3876568
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 2478921

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone (CID 2638561) is 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is COCCn1c(SCC(=O)c2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is TVPYOKDXLSDKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-27-11-10-25-20(14-4-6-15(22)7-5-14)23-24-21(25)30-13-18(26)17-9-8-16(28-2)12-19(17)29-3/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone?
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 447.94 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 2638561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).