N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide

C17H17N5O3 — CID 99637181

IUPACN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)c3cnc4c(c3)nnn4C)cc2O1
InChIInChI=1S/C17H17N5O3/c1-4-17(2)24-13-6-5-11(8-14(13)25-17)19-16(23)10-7-12-15(18-9-10)22(3)21-20-12/h5-9H,4H2,1-3H3,(H,19,23)/t17-/m0/s1
InChIKeyUFHCQYHOKYYJKB-KRWDZBQOSA-N
MW339.36 g/mol
LogP2.51
Rot. Bonds3

About N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide

N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide (PubChem CID 99637181) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
PubChem CID99637181
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
SMILESCC[C@@]1(C)Oc2ccc(NC(=O)c3cnc4c(c3)nnn4C)cc2O1
InChIInChI=1S/C17H17N5O3/c1-4-17(2)24-13-6-5-11(8-14(13)25-17)19-16(23)10-7-12-15(18-9-10)22(3)21-20-12/h5-9H,4H2,1-3H3,(H,19,23)/t17-/m0/s1
InChIKeyUFHCQYHOKYYJKB-KRWDZBQOSA-N
XLogP2.51
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CID 16766246
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-methyl-1,3-oxazole-4-carboxamide
CID 99637145
N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-5-(5-methylfuran-2-yl)-1,2-oxazole-4-carboxamide
CID 99798109
N-[5-(ethylcarbamoyl)-2-methylphenyl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
CID 136521968
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 99637161
N-(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylbenzamide
CID 2975835
5-cyano-N-[(2R)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-1H-pyrrole-3-carboxamide
CID 99637176
1,3-dimethyl-2,4-dioxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 43044037
N,N-di(butan-2-yl)-3-methyltriazolo[4,5-b]pyridine-6-carboxamide
CID 86795418
3-methyl-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]triazolo[4,5-b]pyridine-6-carboxamide
CID 167901133
3-methyl-N-[(1R)-2-methyl-1-(1,2,4-oxadiazol-3-yl)propyl]triazolo[4,5-b]pyridine-6-carboxamide
CID 99801014
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
CID 55727633

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide (CID 99637181) is N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide is CC[C@@]1(C)Oc2ccc(NC(=O)c3cnc4c(c3)nnn4C)cc2O1.
What is the InChIKey of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide?
The InChIKey is UFHCQYHOKYYJKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-4-17(2)24-13-6-5-11(8-14(13)25-17)19-16(23)10-7-12-15(18-9-10)22(3)21-20-12/h5-9H,4H2,1-3H3,(H,19,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide?
N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-ethyl-2-methyl-1,3-benzodioxol-5-yl]-3-methyltriazolo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 99637181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).