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

C20H19N7OS2 — CID 55824810

IUPAC5-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
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(C)n(-c4ccccc4)n3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H19N7OS2/c1-4-10-26-17(23-24-20(26)29)16-13(3)21-19(30-16)22-18(28)15-11-12(2)27(25-15)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,24,29)(H,21,22,28)
InChIKeyDSLBOEHUNRHWFJ-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.31
Rot. Bonds6

About 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

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 (PubChem CID 55824810) has the molecular formula C20H19N7OS2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID55824810
Molecular FormulaC20H19N7OS2
Molecular Weight437.55 g/mol
Exact Mass437.11
IUPAC Name5-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
SMILESC=CCn1c(-c2sc(NC(=O)c3cc(C)n(-c4ccccc4)n3)nc2C)n[nH]c1=S
InChIInChI=1S/C20H19N7OS2/c1-4-10-26-17(23-24-20(26)29)16-13(3)21-19(30-16)22-18(28)15-11-12(2)27(25-15)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,24,29)(H,21,22,28)
InChIKeyDSLBOEHUNRHWFJ-UHFFFAOYSA-N
XLogP4.31
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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
2-(N-ethylanilino)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 55862042
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
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
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
1-(4-fluorophenyl)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 46548453
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(-c2sc(NC(=O)c3cc(C)n(-c4ccccc4)n3)nc2C)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is DSLBOEHUNRHWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS2/c1-4-10-26-17(23-24-20(26)29)16-13(3)21-19(30-16)22-18(28)15-11-12(2)27(25-15)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,24,29)(H,21,22,28).
What are the key properties of 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?
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 has a molecular weight of 437.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 55824810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).