2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C18H14F3N5OS — CID 166079563

IUPAC2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1CSc1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1
InChIInChI=1S/C18H14F3N5OS/c1-24-11-22-23-16(24)10-28-13-5-2-4-12(8-13)26-9-15-14(18(19,20)21)6-3-7-25(15)17(26)27/h2-9,11H,10H2,1H3
InChIKeyDTAZIGIJOPIOIM-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.53
Rot. Bonds4

About 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079563) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079563
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCn1cnnc1CSc1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1
InChIInChI=1S/C18H14F3N5OS/c1-24-11-22-23-16(24)10-28-13-5-2-4-12(8-13)26-9-15-14(18(19,20)21)6-3-7-25(15)17(26)27/h2-9,11H,10H2,1H3
InChIKeyDTAZIGIJOPIOIM-UHFFFAOYSA-N
XLogP3.53
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(difluoromethylsulfanyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 71852356
2-[5-[Cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079055
2-[5-[(4-Methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079447
2-[5-[(S)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079963
2-[5-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 167187010
2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]thiophen-3-yl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171752754
1-[(4-Cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-[3-(difluoromethylsulfanyl)phenyl]urea
CID 71857866
4-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(trifluoromethylsulfanyl)phenyl]piperidine-1-carboxamide
CID 71940421
N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea
CID 72888467
N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-{3-[(trifluoromethyl)thio]phenyl}urea
CID 72906856
1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 75374553
1-Methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 75375505

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079563) is 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is Cn1cnnc1CSc1cccc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1.
What is the InChIKey of 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is DTAZIGIJOPIOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-24-11-22-23-16(24)10-28-13-5-2-4-12(8-13)26-9-15-14(18(19,20)21)6-3-7-25(15)17(26)27/h2-9,11H,10H2,1H3.
What are the key properties of 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 405.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).