3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide

C6H10N4OS — CID 4962560

IUPAC3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
SMILESCn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C6H10N4OS/c1-10-5(3-2-4(7)11)8-9-6(10)12/h2-3H2,1H3,(H2,7,11)(H,9,12)
InChIKeyXURJWYJEGGMNDL-UHFFFAOYSA-N
MW186.24 g/mol
LogP-0.10
Rot. Bonds3

About 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide

3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 4962560) has the molecular formula C6H10N4OS and a molecular weight of 186.24 g/mol. Its IUPAC name is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID4962560
Molecular FormulaC6H10N4OS
Molecular Weight186.24 g/mol
Exact Mass186.06
IUPAC Name3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
SMILESCn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C6H10N4OS/c1-10-5(3-2-4(7)11)8-9-6(10)12/h2-3H2,1H3,(H2,7,11)(H,9,12)
InChIKeyXURJWYJEGGMNDL-UHFFFAOYSA-N
XLogP-0.10
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide (CID 4962560) is 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide is Cn1c(CCC(N)=O)n[nH]c1=S.
What is the InChIKey of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is XURJWYJEGGMNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4OS/c1-10-5(3-2-4(7)11)8-9-6(10)12/h2-3H2,1H3,(H2,7,11)(H,9,12).
What are the key properties of 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 186.24 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 4962560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).