3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide

C20H20N6O2S — CID 91641087

IUPAC3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nnc2ccccn12
InChIInChI=1S/C20H20N6O2S/c1-25-20(28)14-8-4-3-7-13(14)17(24-25)19(27)21-15(10-12-29-2)18-23-22-16-9-5-6-11-26(16)18/h3-9,11,15H,10,12H2,1-2H3,(H,21,27)/t15-/m0/s1
InChIKeyMMMAJBZPNIILNB-HNNXBMFYSA-N
MW408.49 g/mol
LogP2.20
Rot. Bonds6

About 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide

3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide (PubChem CID 91641087) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
PubChem CID91641087
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
SMILESCSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nnc2ccccn12
InChIInChI=1S/C20H20N6O2S/c1-25-20(28)14-8-4-3-7-13(14)17(24-25)19(27)21-15(10-12-29-2)18-23-22-16-9-5-6-11-26(16)18/h3-9,11,15H,10,12H2,1-2H3,(H,21,27)/t15-/m0/s1
InChIKeyMMMAJBZPNIILNB-HNNXBMFYSA-N
XLogP2.20
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
CID 118985688
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 5183848
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 71828310
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 125432049
2-(8-methyl-4-oxoquinazolin-3-yl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 55453538
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide (CID 91641087) is 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide is CSCC[C@H](NC(=O)c1nn(C)c(=O)c2ccccc12)c1nnc2ccccn12.
What is the InChIKey of 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide?
The InChIKey is MMMAJBZPNIILNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-25-20(28)14-8-4-3-7-13(14)17(24-25)19(27)21-15(10-12-29-2)18-23-22-16-9-5-6-11-26(16)18/h3-9,11,15H,10,12H2,1-2H3,(H,21,27)/t15-/m0/s1.
What are the key properties of 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide?
3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide has a molecular weight of 408.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 91641087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).