2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide

C13H25N5OS — CID 18167539

IUPAC2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C13H25N5OS/c1-6-7-14-10(19)8-17(5)9-18-12(20)15-11(16-18)13(2,3)4/h6-9H2,1-5H3,(H,14,19)(H,15,16,20)
InChIKeyFOKXFQYQHHNBTI-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.65
Rot. Bonds6

About 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide

2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide (PubChem CID 18167539) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide
PubChem CID18167539
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1[nH]c(C(C)(C)C)nc1=S
InChIInChI=1S/C13H25N5OS/c1-6-7-14-10(19)8-17(5)9-18-12(20)15-11(16-18)13(2,3)4/h6-9H2,1-5H3,(H,14,19)(H,15,16,20)
InChIKeyFOKXFQYQHHNBTI-UHFFFAOYSA-N
XLogP1.65
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide?
The IUPAC name of 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide (CID 18167539) is 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide?
The canonical SMILES for 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide is CCCNC(=O)CN(C)Cn1[nH]c(C(C)(C)C)nc1=S.
What is the InChIKey of 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide?
The InChIKey is FOKXFQYQHHNBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-6-7-14-10(19)8-17(5)9-18-12(20)15-11(16-18)13(2,3)4/h6-9H2,1-5H3,(H,14,19)(H,15,16,20).
What are the key properties of 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide?
2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide has a molecular weight of 299.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide is sourced from PubChem (CID 18167539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).