2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C18H16ClF3N4OS — CID 3959924

IUPAC2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C
InChIInChI=1S/C18H16ClF3N4OS/c1-4-5-25-10(2)6-13(11(25)3)15(27)9-28-17-24-23-16-14(19)7-12(8-26(16)17)18(20,21)22/h4,6-8H,1,5,9H2,2-3H3
InChIKeyHFIJVMVNTYRAMQ-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.98
Rot. Bonds6

About 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 3959924) has the molecular formula C18H16ClF3N4OS and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID3959924
Molecular FormulaC18H16ClF3N4OS
Molecular Weight428.87 g/mol
Exact Mass428.07
IUPAC Name2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C
InChIInChI=1S/C18H16ClF3N4OS/c1-4-5-25-10(2)6-13(11(25)3)15(27)9-28-17-24-23-16-14(19)7-12(8-26(16)17)18(20,21)22/h4,6-8H,1,5,9H2,2-3H3
InChIKeyHFIJVMVNTYRAMQ-UHFFFAOYSA-N
XLogP4.98
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 3959924) is 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C.
What is the InChIKey of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is HFIJVMVNTYRAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4OS/c1-4-5-25-10(2)6-13(11(25)3)15(27)9-28-17-24-23-16-14(19)7-12(8-26(16)17)18(20,21)22/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 428.87 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 3959924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).