4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

C9H14N4OS — CID 60864322

IUPAC4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESNC(=O)CCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H14N4OS/c10-7(14)2-1-5-13-8(6-3-4-6)11-12-9(13)15/h6H,1-5H2,(H2,10,14)(H,12,15)
InChIKeyYBHOVFOZDSTDQO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.08
Rot. Bonds5

About 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide

4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 60864322) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID60864322
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC Name4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESNC(=O)CCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C9H14N4OS/c10-7(14)2-1-5-13-8(6-3-4-6)11-12-9(13)15/h6H,1-5H2,(H2,10,14)(H,12,15)
InChIKeyYBHOVFOZDSTDQO-UHFFFAOYSA-N
XLogP1.08
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide
CID 4962560
3-(4-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide
CID 16227824
3-[4-(2-methylpropyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]propanamide
CID 4962448
3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide
CID 4962564
2-(3-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)acetamide
CID 16227780
3-(3-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)propanamide
CID 16227821
3-[1-[[Bis(2-methylpropyl)amino]methyl]-4-cyclopropyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 31670778
3-[1-[[Bis(2-methylpropyl)amino]methyl]-4-(2-methylpropyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 37653969
N-[4-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 60257403
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864152
4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864323
4-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864324

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 60864322) is 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is NC(=O)CCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is YBHOVFOZDSTDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c10-7(14)2-1-5-13-8(6-3-4-6)11-12-9(13)15/h6H,1-5H2,(H2,10,14)(H,12,15).
What are the key properties of 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 226.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 60864322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).