1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone

C21H18N8OS — CID 159173110

IUPAC1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone
SMILES[C-]#[N+]c1nsc(-c2cnn(C)c2C(=O)CC2CCn3nc(-c4ccccc4)nc3C2)n1
InChIInChI=1S/C21H18N8OS/c1-22-21-25-20(31-27-21)15-12-23-28(2)18(15)16(30)10-13-8-9-29-17(11-13)24-19(26-29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,2H3
InChIKeyFXXWZRLDUJOHOI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone

1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone (PubChem CID 159173110) has the molecular formula C21H18N8OS and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone
PubChem CID159173110
Molecular FormulaC21H18N8OS
Molecular Weight430.50 g/mol
Exact Mass430.13
IUPAC Name1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone
SMILES[C-]#[N+]c1nsc(-c2cnn(C)c2C(=O)CC2CCn3nc(-c4ccccc4)nc3C2)n1
InChIInChI=1S/C21H18N8OS/c1-22-21-25-20(31-27-21)15-12-23-28(2)18(15)16(30)10-13-8-9-29-17(11-13)24-19(26-29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,2H3
InChIKeyFXXWZRLDUJOHOI-UHFFFAOYSA-N
XLogP3.58
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone?
The IUPAC name of 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone (CID 159173110) is 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone.
What is the SMILES notation for 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone?
The canonical SMILES for 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone is [C-]#[N+]c1nsc(-c2cnn(C)c2C(=O)CC2CCn3nc(-c4ccccc4)nc3C2)n1.
What is the InChIKey of 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone?
The InChIKey is FXXWZRLDUJOHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8OS/c1-22-21-25-20(31-27-21)15-12-23-28(2)18(15)16(30)10-13-8-9-29-17(11-13)24-19(26-29)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,2H3.
What are the key properties of 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone?
1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone has a molecular weight of 430.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-isocyano-1,2,4-thiadiazol-5-yl)-1-methylpyrazol-5-yl]-2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone is sourced from PubChem (CID 159173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).