3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide

C9H16N4OS — CID 4962448

IUPAC3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-6(2)5-13-8(4-3-7(10)14)11-12-9(13)15/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15)
InChIKeyNJMQNUGLZQFAQY-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.01
Rot. Bonds5

About 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide

3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 4962448) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID4962448
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-6(2)5-13-8(4-3-7(10)14)11-12-9(13)15/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15)
InChIKeyNJMQNUGLZQFAQY-UHFFFAOYSA-N
XLogP1.01
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.01
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-[[2-methylpropyl(2,2,2-trifluoroethyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 47060608
3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)propanamide
CID 4962564
3-(3-cyclopropyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)propanamide
CID 16227821
2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
CID 23459217
3-[4-(2-Methylpropyl)-1-(piperidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9184192
3-[4-Ethyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193226
1-(3-(3-Mercapto-5-methyl-4H-1,2,4-triazol-4-yl)propyl)pyrrolidin-2-one
CID 18524352
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
3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60257034

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide (CID 4962448) is 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)n[nH]c1=S.
What is the InChIKey of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is NJMQNUGLZQFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-6(2)5-13-8(4-3-7(10)14)11-12-9(13)15/h6H,3-5H2,1-2H3,(H2,10,14)(H,12,15).
What are the key properties of 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide?
3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 228.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 4962448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).