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

C7H12N4OS — CID 4962564

IUPAC3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
SMILESCCn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-2-11-6(4-3-5(8)12)9-10-7(11)13/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyHWGGBZTZPJQKCS-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.38
Rot. Bonds4

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

3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 4962564) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID4962564
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide
SMILESCCn1c(CCC(N)=O)n[nH]c1=S
InChIInChI=1S/C7H12N4OS/c1-2-11-6(4-3-5(8)12)9-10-7(11)13/h2-4H2,1H3,(H2,8,12)(H,10,13)
InChIKeyHWGGBZTZPJQKCS-UHFFFAOYSA-N
XLogP0.38
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.38
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
2-(4-butyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-methylacetamide
CID 23459217
3-[4-Ethyl-1-(pyrrolidin-1-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193226
2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 28878502
4-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864152
4-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864322
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
4-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864508
4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)butanamide
CID 60864510

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide (CID 4962564) is 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide is CCn1c(CCC(N)=O)n[nH]c1=S.
What is the InChIKey of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is HWGGBZTZPJQKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-2-11-6(4-3-5(8)12)9-10-7(11)13/h2-4H2,1H3,(H2,8,12)(H,10,13).
What are the key properties of 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide?
3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 200.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 4962564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).