N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide

C7H12N4OS — CID 130820309

IUPACN-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCc1cnnn1C
InChIInChI=1S/C7H12N4OS/c1-5(13)7(12)8-3-6-4-9-10-11(6)2/h4-5,13H,3H2,1-2H3,(H,8,12)
InChIKeySVTHYCRVFOTBOI-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.25
Rot. Bonds3

About N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide

N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide (PubChem CID 130820309) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide
PubChem CID130820309
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCc1cnnn1C
InChIInChI=1S/C7H12N4OS/c1-5(13)7(12)8-3-6-4-9-10-11(6)2/h4-5,13H,3H2,1-2H3,(H,8,12)
InChIKeySVTHYCRVFOTBOI-UHFFFAOYSA-N
XLogP-0.25
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide (CID 130820309) is N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide is CC(S)C(=O)NCc1cnnn1C.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide?
The InChIKey is SVTHYCRVFOTBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5(13)7(12)8-3-6-4-9-10-11(6)2/h4-5,13H,3H2,1-2H3,(H,8,12).
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide?
N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide has a molecular weight of 200.27 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-2-sulfanylpropanamide is sourced from PubChem (CID 130820309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).