N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C13H17N5OS — CID 106276432

IUPACN,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(C)(C)Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-13(2,11(19)14-3)8-18-10(16-17-12(18)20)9-6-4-5-7-15-9/h4-7H,8H2,1-3H3,(H,14,19)(H,17,20)
InChIKeyNRKUHXOIYWLTGN-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.77
Rot. Bonds4

About N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 106276432) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID106276432
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCNC(=O)C(C)(C)Cn1c(-c2ccccn2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-13(2,11(19)14-3)8-18-10(16-17-12(18)20)9-6-4-5-7-15-9/h4-7H,8H2,1-3H3,(H,14,19)(H,17,20)
InChIKeyNRKUHXOIYWLTGN-UHFFFAOYSA-N
XLogP1.77
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetate
CID 13380693
N,2,2-trimethyl-3-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 114167262
4-(4-methylpentyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63002641
2-[2-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethoxy]acetamide
CID 106235797
4-(3-methoxypropyl)-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 17311024
4-[(6-methyl-3-pyridinyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 62989249
4-[(1-methylcyclopentyl)methyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 63829959
N,2,2-trimethyl-3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276756
4-[2-[ethyl(methyl)amino]ethyl]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 55097339
2,2-dimethyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 106276410
3-pyridin-2-yl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 79234048
4-[(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]benzonitrile
CID 62268774

Frequently Asked Questions

What is the IUPAC name of N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 106276432) is N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CNC(=O)C(C)(C)Cn1c(-c2ccccn2)n[nH]c1=S.
What is the InChIKey of N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is NRKUHXOIYWLTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-13(2,11(19)14-3)8-18-10(16-17-12(18)20)9-6-4-5-7-15-9/h4-7H,8H2,1-3H3,(H,14,19)(H,17,20).
What are the key properties of N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 291.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 106276432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).