1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide

C18H18N8OS2 — CID 78846112

IUPAC1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cnc4c(c3)c(C)nn4C)nc2C)n[nH]c1=S
InChIInChI=1S/C18H18N8OS2/c1-5-6-26-15(22-23-18(26)28)13-10(3)20-17(29-13)21-16(27)11-7-12-9(2)24-25(4)14(12)19-8-11/h5,7-8H,1,6H2,2-4H3,(H,23,28)(H,20,21,27)
InChIKeyMBNWNXARDLLBTD-UHFFFAOYSA-N
MW426.53 g/mol
LogP3.40
Rot. Bonds5

About 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide

1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide (PubChem CID 78846112) has the molecular formula C18H18N8OS2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
PubChem CID78846112
Molecular FormulaC18H18N8OS2
Molecular Weight426.53 g/mol
Exact Mass426.10
IUPAC Name1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide
SMILESC=CCn1c(-c2sc(NC(=O)c3cnc4c(c3)c(C)nn4C)nc2C)n[nH]c1=S
InChIInChI=1S/C18H18N8OS2/c1-5-6-26-15(22-23-18(26)28)13-10(3)20-17(29-13)21-16(27)11-7-12-9(2)24-25(4)14(12)19-8-11/h5,7-8H,1,6H2,2-4H3,(H,23,28)(H,20,21,27)
InChIKeyMBNWNXARDLLBTD-UHFFFAOYSA-N
XLogP3.40
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide with MolForge

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Related Compounds

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 24659477
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4-(2-phenylethynyl)benzamide
CID 24667439
5-ethyl-4-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55537018
4-(benzimidazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659493
3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659468
3-hydroxy-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 56577789
5-bromo-2-chloro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 24659457
2,5-difluoro-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 25470252
5-(4-chlorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 24667446
3-(3,5-dimethylpyrazol-1-yl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]propanamide
CID 24672658
2-anilino-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]benzamide
CID 56577659
5-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylpyrazole-3-carboxamide
CID 55824810

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide?
The IUPAC name of 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide (CID 78846112) is 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide is C=CCn1c(-c2sc(NC(=O)c3cnc4c(c3)c(C)nn4C)nc2C)n[nH]c1=S.
What is the InChIKey of 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide?
The InChIKey is MBNWNXARDLLBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8OS2/c1-5-6-26-15(22-23-18(26)28)13-10(3)20-17(29-13)21-16(27)11-7-12-9(2)24-25(4)14(12)19-8-11/h5,7-8H,1,6H2,2-4H3,(H,23,28)(H,20,21,27).
What are the key properties of 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide?
1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]pyrazolo[5,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 78846112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).