1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C17H11Cl2F3N4OS — CID 2745998

IUPAC1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c1-26-15(14-12(19)6-10(7-23-14)17(20,21)22)24-25-16(26)28-8-13(27)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3
InChIKeyHXHQNFNMXWBDOZ-UHFFFAOYSA-N
MW447.27 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2745998) has the molecular formula C17H11Cl2F3N4OS and a molecular weight of 447.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2745998
Molecular FormulaC17H11Cl2F3N4OS
Molecular Weight447.27 g/mol
Exact Mass446.00
IUPAC Name1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H11Cl2F3N4OS/c1-26-15(14-12(19)6-10(7-23-14)17(20,21)22)24-25-16(26)28-8-13(27)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3
InChIKeyHXHQNFNMXWBDOZ-UHFFFAOYSA-N
XLogP5.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
1-(4-chlorophenyl)-2-({1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl}sulfanyl)-1-ethanone
CID 1476513
4-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 2120163
1-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 892525
1-(4-Chlorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2108637
2-(4-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 829781
1-(4-chlorophenyl)-2-(4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-ylthio)ethanone
CID 1177946
1-(4-fluorophenyl)-2-{[4-methyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 934125
1-(4-Fluorophenyl)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
CID 2161781
2-{[4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 1047758

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2745998) is 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HXHQNFNMXWBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4OS/c1-26-15(14-12(19)6-10(7-23-14)17(20,21)22)24-25-16(26)28-8-13(27)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 447.27 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2745998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).