N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C18H14BrF3N6OS — CID 137354000

IUPACN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1c(Br)cnc2nn(CC(C)(C#N)NC(=O)c3ccc(SC(F)(F)F)cc3)nc12
InChIInChI=1S/C18H14BrF3N6OS/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)30-18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29)
InChIKeyVSKSUDWLARUPSU-UHFFFAOYSA-N
MW499.32 g/mol
LogP4.22
Rot. Bonds5

About N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 137354000) has the molecular formula C18H14BrF3N6OS and a molecular weight of 499.32 g/mol. Its IUPAC name is N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID137354000
Molecular FormulaC18H14BrF3N6OS
Molecular Weight499.32 g/mol
Exact Mass498.01
IUPAC NameN-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCc1c(Br)cnc2nn(CC(C)(C#N)NC(=O)c3ccc(SC(F)(F)F)cc3)nc12
InChIInChI=1S/C18H14BrF3N6OS/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)30-18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29)
InChIKeyVSKSUDWLARUPSU-UHFFFAOYSA-N
XLogP4.22
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.32
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 89428365
4-cyano-N-[2-cyano-1-(4-cyano-6-methylbenzotriazol-2-yl)propan-2-yl]benzamide
CID 90050199
N-[2-cyano-1-(5-methylbenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 66620500
N-[2-cyano-1-(4,6-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 25122294
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[1-(4-bromo-5,7-dichlorobenzotriazol-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625569
N-[2-cyano-1-(4,6-dibromo-5,7-dichlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 86625570
N-[1-(6-chloro-7-methylpyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 66621055
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide;N-[(2R)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 159425451
N-[(2S)-1-(6-bromopyrazolo[4,3-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 59327627

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 137354000) is N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is Cc1c(Br)cnc2nn(CC(C)(C#N)NC(=O)c3ccc(SC(F)(F)F)cc3)nc12.
What is the InChIKey of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is VSKSUDWLARUPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N6OS/c1-10-13(19)7-24-15-14(10)26-28(27-15)9-17(2,8-23)25-16(29)11-3-5-12(6-4-11)30-18(20,21)22/h3-7H,9H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 499.32 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-7-methyltriazolo[4,5-b]pyridin-2-yl)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 137354000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).