N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide

C9H14N4O2S2 — CID 154835112

IUPACN-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
SMILESO=C(NCCCc1n[nH]c(=O)[nH]1)C1SCCS1
InChIInChI=1S/C9H14N4O2S2/c14-7(8-16-4-5-17-8)10-3-1-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15)
InChIKeySBJOUQBHECDJCY-UHFFFAOYSA-N
MW274.37 g/mol
LogP-0.05
Rot. Bonds5

About N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide

N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide (PubChem CID 154835112) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
PubChem CID154835112
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC NameN-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
SMILESO=C(NCCCc1n[nH]c(=O)[nH]1)C1SCCS1
InChIInChI=1S/C9H14N4O2S2/c14-7(8-16-4-5-17-8)10-3-1-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15)
InChIKeySBJOUQBHECDJCY-UHFFFAOYSA-N
XLogP-0.05
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide
CID 154851356
(1S,3S,6R)-7,7-difluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]bicyclo[4.1.0]heptane-3-carboxamide
CID 167752658
trans-(1S,2S)-2-(2-methylphenyl)-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]cyclopropane-1-carboxamide
CID 136807910
2-(1,4-dithian-2-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 154857440
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
3-heptyl-1,4-dihydro-1,2,4-triazol-5-one
CID 137199810
N-(3-cyclopentyloxypropyl)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
CID 137025359
(1R,5R)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 154865302
(2R)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxolane-2-carboxamide
CID 103850296
4-acetyl-2-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propylamino]benzonitrile
CID 137273757
3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137273620
2-(furan-2-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 154858356

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide?
The IUPAC name of N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide (CID 154835112) is N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide?
The canonical SMILES for N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide is O=C(NCCCc1n[nH]c(=O)[nH]1)C1SCCS1.
What is the InChIKey of N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide?
The InChIKey is SBJOUQBHECDJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c14-7(8-16-4-5-17-8)10-3-1-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15).
What are the key properties of N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide?
N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide has a molecular weight of 274.37 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 154835112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).