3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide

C8H13N5OS — CID 62117174

IUPAC3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
SMILESCC(NC(=O)CC(N)=S)c1nncn1C
InChIInChI=1S/C8H13N5OS/c1-5(8-12-10-4-13(8)2)11-7(14)3-6(9)15/h4-5H,3H2,1-2H3,(H2,9,15)(H,11,14)
InChIKeyDYNFKQZGHBCPTG-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.33
Rot. Bonds4

About 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide (PubChem CID 62117174) has the molecular formula C8H13N5OS and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
PubChem CID62117174
Molecular FormulaC8H13N5OS
Molecular Weight227.29 g/mol
Exact Mass227.08
IUPAC Name3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
SMILESCC(NC(=O)CC(N)=S)c1nncn1C
InChIInChI=1S/C8H13N5OS/c1-5(8-12-10-4-13(8)2)11-7(14)3-6(9)15/h4-5H,3H2,1-2H3,(H2,9,15)(H,11,14)
InChIKeyDYNFKQZGHBCPTG-UHFFFAOYSA-N
XLogP-0.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.33
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

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971
2-(4-aminophenoxy)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 62119169
5-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexanamide
CID 82847987
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
2-(aminomethyl)-3-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 55038246
3-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutanamide
CID 122146140

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide (CID 62117174) is 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide is CC(NC(=O)CC(N)=S)c1nncn1C.
What is the InChIKey of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide?
The InChIKey is DYNFKQZGHBCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS/c1-5(8-12-10-4-13(8)2)11-7(14)3-6(9)15/h4-5H,3H2,1-2H3,(H2,9,15)(H,11,14).
What are the key properties of 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide?
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide has a molecular weight of 227.29 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 62117174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).