N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

C17H21N7OS2 — CID 24667438

IUPACN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESC=CCn1c(-c2sc(NC(=O)Cc3c(C)nn(C)c3C)nc2C)n[nH]c1=S
InChIInChI=1S/C17H21N7OS2/c1-6-7-24-15(20-21-17(24)26)14-10(3)18-16(27-14)19-13(25)8-12-9(2)22-23(5)11(12)4/h6H,1,7-8H2,2-5H3,(H,21,26)(H,18,19,25)
InChIKeyYPSHHMWFZYRAHU-UHFFFAOYSA-N
MW403.54 g/mol
LogP3.09
Rot. Bonds6

About N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide

N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 24667438) has the molecular formula C17H21N7OS2 and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID24667438
Molecular FormulaC17H21N7OS2
Molecular Weight403.54 g/mol
Exact Mass403.12
IUPAC NameN-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESC=CCn1c(-c2sc(NC(=O)Cc3c(C)nn(C)c3C)nc2C)n[nH]c1=S
InChIInChI=1S/C17H21N7OS2/c1-6-7-24-15(20-21-17(24)26)14-10(3)18-16(27-14)19-13(25)8-12-9(2)22-23(5)11(12)4/h6H,1,7-8H2,2-5H3,(H,21,26)(H,18,19,25)
InChIKeyYPSHHMWFZYRAHU-UHFFFAOYSA-N
XLogP3.09
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 24667438) is N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is C=CCn1c(-c2sc(NC(=O)Cc3c(C)nn(C)c3C)nc2C)n[nH]c1=S.
What is the InChIKey of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is YPSHHMWFZYRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS2/c1-6-7-24-15(20-21-17(24)26)14-10(3)18-16(27-14)19-13(25)8-12-9(2)22-23(5)11(12)4/h6H,1,7-8H2,2-5H3,(H,21,26)(H,18,19,25).
What are the key properties of N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide?
N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 403.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 24667438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).