3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide

C7H9N5OS — CID 114388038

IUPAC3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide
SMILESCC(C(=O)Nc1nccnn1)C(N)=S
InChIInChI=1S/C7H9N5OS/c1-4(5(8)14)6(13)11-7-9-2-3-10-12-7/h2-4H,1H3,(H2,8,14)(H,9,11,12,13)
InChIKeyCAZQQDGXDYSSCX-UHFFFAOYSA-N
MW211.25 g/mol
LogP-0.27
Rot. Bonds3

About 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide

3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide (PubChem CID 114388038) has the molecular formula C7H9N5OS and a molecular weight of 211.25 g/mol. Its IUPAC name is 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide.

Molecular Properties

Compound Name3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide
PubChem CID114388038
Molecular FormulaC7H9N5OS
Molecular Weight211.25 g/mol
Exact Mass211.05
IUPAC Name3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide
SMILESCC(C(=O)Nc1nccnn1)C(N)=S
InChIInChI=1S/C7H9N5OS/c1-4(5(8)14)6(13)11-7-9-2-3-10-12-7/h2-4H,1H3,(H2,8,14)(H,9,11,12,13)
InChIKeyCAZQQDGXDYSSCX-UHFFFAOYSA-N
XLogP-0.27
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3,3,3-trifluoro-2-methyl-N-(1,2,4-triazin-3-yl)propanamide
CID 114387722
N-(1,2,4-triazin-5-yl)propanamide
CID 121358009
2-methyl-N-(1,2,4-triazin-5-yl)propanamide
CID 130718007
N-(1,2,4-triazin-3-yl)azetidine-3-carboxamide;hydrochloride
CID 142435601
(2S)-2-amino-N-(1,2,4-triazin-3-yl)propanamide
CID 15678297
3-amino-N-(1,2,4-triazin-3-yl)propanamide
CID 15678298
(2S)-2-amino-3-methyl-N-(1,2,4-triazin-3-yl)butanamide
CID 15678299
2-amino-N-(1,2,4-triazin-3-yl)propanamide
CID 85624627
2-amino-3-methyl-N-(1,2,4-triazin-3-yl)butanamide
CID 85624634
(2R)-2-amino-N-(1,2,4-triazin-3-yl)propanamide
CID 104919508
(2R)-2-amino-3-methyl-N-(1,2,4-triazin-3-yl)butanamide
CID 104919509
(2R)-2-amino-N-(1,2,4-triazin-3-yl)butanamide
CID 104919513

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide?
The IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide (CID 114388038) is 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide.
What is the SMILES notation for 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide?
The canonical SMILES for 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide is CC(C(=O)Nc1nccnn1)C(N)=S.
What is the InChIKey of 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide?
The InChIKey is CAZQQDGXDYSSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5OS/c1-4(5(8)14)6(13)11-7-9-2-3-10-12-7/h2-4H,1H3,(H2,8,14)(H,9,11,12,13).
What are the key properties of 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide?
3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide has a molecular weight of 211.25 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-sulfanylidene-N-(1,2,4-triazin-3-yl)propanamide is sourced from PubChem (CID 114388038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).