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

C17H21N7OS2 — CID 24672658

IUPAC3-(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
SMILESC=CCn1c(-c2sc(NC(=O)CCn3nc(C)cc3C)nc2C)n[nH]c1=S
InChIInChI=1S/C17H21N7OS2/c1-5-7-23-15(20-21-17(23)26)14-12(4)18-16(27-14)19-13(25)6-8-24-11(3)9-10(2)22-24/h5,9H,1,6-8H2,2-4H3,(H,21,26)(H,18,19,25)
InChIKeyPOAZTGZERJEWJP-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 24672658) has the molecular formula C17H21N7OS2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID24672658
Molecular FormulaC17H21N7OS2
Molecular Weight403.54 g/mol
Exact Mass403.12
IUPAC Name3-(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
SMILESC=CCn1c(-c2sc(NC(=O)CCn3nc(C)cc3C)nc2C)n[nH]c1=S
InChIInChI=1S/C17H21N7OS2/c1-5-7-23-15(20-21-17(23)26)14-12(4)18-16(27-14)19-13(25)6-8-24-11(3)9-10(2)22-24/h5,9H,1,6-8H2,2-4H3,(H,21,26)(H,18,19,25)
InChIKeyPOAZTGZERJEWJP-UHFFFAOYSA-N
XLogP3.40
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.40
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'}

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Related Compounds

4-(4-acetylphenoxy)-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]butanamide
CID 36864990
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
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
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
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
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
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
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]acetamide
CID 55824940
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]-6-oxo-1H-pyridine-3-carboxamide
CID 24659477

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(-c2sc(NC(=O)CCn3nc(C)cc3C)nc2C)n[nH]c1=S.
What is the InChIKey of 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?
The InChIKey is POAZTGZERJEWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS2/c1-5-7-23-15(20-21-17(23)26)14-12(4)18-16(27-14)19-13(25)6-8-24-11(3)9-10(2)22-24/h5,9H,1,6-8H2,2-4H3,(H,21,26)(H,18,19,25).
What are the key properties of 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?
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 has a molecular weight of 403.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24672658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).