N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C14H21N5OS2 — CID 24648463

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H21N5OS2/c1-5-6-10-17-18-13(21)19(10)7-11(20)16-12-15-9(8-22-12)14(2,3)4/h8H,5-7H2,1-4H3,(H,18,21)(H,15,16,20)
InChIKeyKLIPEEQANDCKBI-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.29
Rot. Bonds5

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 24648463) has the molecular formula C14H21N5OS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID24648463
Molecular FormulaC14H21N5OS2
Molecular Weight339.49 g/mol
Exact Mass339.12
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
SMILESCCCc1n[nH]c(=S)n1CC(=O)Nc1nc(C(C)(C)C)cs1
InChIInChI=1S/C14H21N5OS2/c1-5-6-10-17-18-13(21)19(10)7-11(20)16-12-15-9(8-22-12)14(2,3)4/h8H,5-7H2,1-4H3,(H,18,21)(H,15,16,20)
InChIKeyKLIPEEQANDCKBI-UHFFFAOYSA-N
XLogP3.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18130035
ethyl 2-[2-[[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18139411
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30186655
N-[(1R)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 98557343
N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 98557345
N-(3,3-dimethylbutan-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 91642666
N-methyl-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 30789657
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-[(4-bromothiophen-2-yl)methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 47058899
N-[(2S)-2-hydroxy-3,3-dimethylbutyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 99634040
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18230089
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetic acid
CID 4962445

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 24648463) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)Nc1nc(C(C)(C)C)cs1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is KLIPEEQANDCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS2/c1-5-6-10-17-18-13(21)19(10)7-11(20)16-12-15-9(8-22-12)14(2,3)4/h8H,5-7H2,1-4H3,(H,18,21)(H,15,16,20).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 339.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 24648463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).