2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide

C19H16Cl2FN5OS — CID 16506985

IUPAC2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FN5OS/c1-10-13(20)8-14(21)17(23-10)24-16(28)9-29-19-26-25-18(27(19)11-6-7-11)12-4-2-3-5-15(12)22/h2-5,8,11H,6-7,9H2,1H3,(H,23,24,28)
InChIKeyBEGXIURVTKRYLL-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.16
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide (PubChem CID 16506985) has the molecular formula C19H16Cl2FN5OS and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
PubChem CID16506985
Molecular FormulaC19H16Cl2FN5OS
Molecular Weight452.34 g/mol
Exact Mass451.04
IUPAC Name2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2FN5OS/c1-10-13(20)8-14(21)17(23-10)24-16(28)9-29-19-26-25-18(27(19)11-6-7-11)12-4-2-3-5-15(12)22/h2-5,8,11H,6-7,9H2,1H3,(H,23,24,28)
InChIKeyBEGXIURVTKRYLL-UHFFFAOYSA-N
XLogP5.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 4842061
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16506982
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2398884
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41154488
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16507100
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9268137

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide (CID 16506985) is 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide is Cc1nc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The InChIKey is BEGXIURVTKRYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5OS/c1-10-13(20)8-14(21)17(23-10)24-16(28)9-29-19-26-25-18(27(19)11-6-7-11)12-4-2-3-5-15(12)22/h2-5,8,11H,6-7,9H2,1H3,(H,23,24,28).
What are the key properties of 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide has a molecular weight of 452.34 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 16506985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).