5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide

C7H12N4OS — CID 106235745

IUPAC5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide
SMILESNC(=O)CCCCn1cn[nH]c1=S
InChIInChI=1S/C7H12N4OS/c8-6(12)3-1-2-4-11-5-9-10-7(11)13/h5H,1-4H2,(H2,8,12)(H,10,13)
InChIKeyMXDYDOPFZGTZDS-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.60
Rot. Bonds5

About 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide

5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide (PubChem CID 106235745) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide.

Molecular Properties

Compound Name5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide
PubChem CID106235745
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide
SMILESNC(=O)CCCCn1cn[nH]c1=S
InChIInChI=1S/C7H12N4OS/c8-6(12)3-1-2-4-11-5-9-10-7(11)13/h5H,1-4H2,(H2,8,12)(H,10,13)
InChIKeyMXDYDOPFZGTZDS-UHFFFAOYSA-N
XLogP0.60
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide?
The IUPAC name of 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide (CID 106235745) is 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide.
What is the SMILES notation for 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide?
The canonical SMILES for 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide is NC(=O)CCCCn1cn[nH]c1=S.
What is the InChIKey of 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide?
The InChIKey is MXDYDOPFZGTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c8-6(12)3-1-2-4-11-5-9-10-7(11)13/h5H,1-4H2,(H2,8,12)(H,10,13).
What are the key properties of 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide?
5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide has a molecular weight of 200.27 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)pentanamide is sourced from PubChem (CID 106235745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).