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

C18H17ClN4O2S — CID 2340477

IUPAC1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-11-10-23-17(14-6-8-20-9-7-14)21-22-18(23)26-12-16(24)13-2-4-15(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyJNXYZQTYUDHGLT-UHFFFAOYSA-N
MW388.88 g/mol
LogP3.61
Rot. Bonds8

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

1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2340477) has the molecular formula C18H17ClN4O2S and a molecular weight of 388.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2340477
Molecular FormulaC18H17ClN4O2S
Molecular Weight388.88 g/mol
Exact Mass388.08
IUPAC Name1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1
InChIInChI=1S/C18H17ClN4O2S/c1-25-11-10-23-17(14-6-8-20-9-7-14)21-22-18(23)26-12-16(24)13-2-4-15(19)5-3-13/h2-9H,10-12H2,1H3
InChIKeyJNXYZQTYUDHGLT-UHFFFAOYSA-N
XLogP3.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 4868863
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35641941
N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 43023067
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 9362838
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2638561
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31158287
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3171656
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 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2340477) is 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JNXYZQTYUDHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2S/c1-25-11-10-23-17(14-6-8-20-9-7-14)21-22-18(23)26-12-16(24)13-2-4-15(19)5-3-13/h2-9H,10-12H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 388.88 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2340477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).