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

C9H16N4OS — CID 60864152

IUPAC4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C9H16N4OS/c1-2-4-8-11-12-9(15)13(8)6-3-5-7(10)14/h2-6H2,1H3,(H2,10,14)(H,12,15)
InChIKeyBHTJZCZYCUJXJP-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.16
Rot. Bonds6

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

4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (PubChem CID 60864152) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
PubChem CID60864152
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
SMILESCCCc1n[nH]c(=S)n1CCCC(N)=O
InChIInChI=1S/C9H16N4OS/c1-2-4-8-11-12-9(15)13(8)6-3-5-7(10)14/h2-6H2,1H3,(H2,10,14)(H,12,15)
InChIKeyBHTJZCZYCUJXJP-UHFFFAOYSA-N
XLogP1.16
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.16
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-Methyl-1-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 47060548
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-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
CID 23459217
3-[4-Ethyl-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184195
3-[4-Methyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193216
3-[4-Ethyl-1-(pyrrolidin-1-ium-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193225
3-[4-Ethyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193226
3-[1-[[Bis(2-cyanoethyl)amino]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 18267198
1-(3-(3-Mercapto-5-methyl-4H-1,2,4-triazol-4-yl)propyl)pyrrolidin-2-one
CID 18524352

Frequently Asked Questions

What is the IUPAC name of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The IUPAC name of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide (CID 60864152) is 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide.
What is the SMILES notation for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The canonical SMILES for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is CCCc1n[nH]c(=S)n1CCCC(N)=O.
What is the InChIKey of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
The InChIKey is BHTJZCZYCUJXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-2-4-8-11-12-9(15)13(8)6-3-5-7(10)14/h2-6H2,1H3,(H2,10,14)(H,12,15).
What are the key properties of 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide?
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide has a molecular weight of 228.32 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide is sourced from PubChem (CID 60864152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).