2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide

C15H17BrN4O — CID 164630466

IUPAC2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide
SMILESCc1cccc(Br)c1C(=O)N[C@H]1CCCn2c(C)nnc21
InChIInChI=1S/C15H17BrN4O/c1-9-5-3-6-11(16)13(9)15(21)17-12-7-4-8-20-10(2)18-19-14(12)20/h3,5-6,12H,4,7-8H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyCEIFHTGBHIJCQE-LBPRGKRZSA-N
MW349.23 g/mol
LogP2.92
Rot. Bonds2

About 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide

2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide (PubChem CID 164630466) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide.

Molecular Properties

Compound Name2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide
PubChem CID164630466
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide
SMILESCc1cccc(Br)c1C(=O)N[C@H]1CCCn2c(C)nnc21
InChIInChI=1S/C15H17BrN4O/c1-9-5-3-6-11(16)13(9)15(21)17-12-7-4-8-20-10(2)18-19-14(12)20/h3,5-6,12H,4,7-8H2,1-2H3,(H,17,21)/t12-/m0/s1
InChIKeyCEIFHTGBHIJCQE-LBPRGKRZSA-N
XLogP2.92
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(furan-2-yl)-N-[(8R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]azepane-1-carboxamide
CID 96563066
1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
CID 111861132
azetidin-1-yl-(2-bromo-6-methylphenyl)methanone
CID 130648617
2-bromo-N',N',6-trimethylbenzohydrazide
CID 126989510
2,6-dimethyl-N-piperidin-3-ylbenzamide
CID 114025985
N-(2,4-dioxocyclohexyl)-2,6-dimethylbenzamide
CID 160538684
3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 71755432
2-bromo-N-(2,2-difluoroethyl)-6-methylbenzamide
CID 130774849
2-bromo-N-[(2S)-1-hydroxypropan-2-yl]-6-methylbenzamide
CID 130618692
2-bromo-N-cyclopropyl-6-methoxybenzamide
CID 171934573
2-bromo-3-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
CID 103855167
2-amino-6-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzamide
CID 62842162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide?
The IUPAC name of 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide (CID 164630466) is 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide.
What is the SMILES notation for 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide?
The canonical SMILES for 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide is Cc1cccc(Br)c1C(=O)N[C@H]1CCCn2c(C)nnc21.
What is the InChIKey of 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide?
The InChIKey is CEIFHTGBHIJCQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-9-5-3-6-11(16)13(9)15(21)17-12-7-4-8-20-10(2)18-19-14(12)20/h3,5-6,12H,4,7-8H2,1-2H3,(H,17,21)/t12-/m0/s1.
What are the key properties of 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide?
2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide has a molecular weight of 349.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methyl-N-[(8S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl]benzamide is sourced from PubChem (CID 164630466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).