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

C9H14N4O2S2 — CID 154851356

IUPACN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide
SMILESO=C(NCCc1n[nH]c(=O)[nH]1)C1SCCCS1
InChIInChI=1S/C9H14N4O2S2/c14-7(8-16-4-1-5-17-8)10-3-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15)
InChIKeyYQRLVEQYFLDIGC-UHFFFAOYSA-N
MW274.37 g/mol
LogP-0.05
Rot. Bonds4

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

N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide (PubChem CID 154851356) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide
PubChem CID154851356
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide
SMILESO=C(NCCc1n[nH]c(=O)[nH]1)C1SCCCS1
InChIInChI=1S/C9H14N4O2S2/c14-7(8-16-4-1-5-17-8)10-3-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15)
InChIKeyYQRLVEQYFLDIGC-UHFFFAOYSA-N
XLogP-0.05
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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

Analyze N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)propyl]-1,3-dithiolane-2-carboxamide
CID 154835112
2-(1,4-dithian-2-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 154857440
(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
(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
3-(2-hydroxyethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136968138
2-(furan-2-yl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 154858356
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
(2S)-2-(2-chlorophenyl)-2-hydroxy-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136890763
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 155949549
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136829812
(2R)-2-(dimethylamino)-2-(2-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136804341
N-(3-cyclopentyloxypropyl)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
CID 137025359

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide?
The IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide (CID 154851356) is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide.
What is the SMILES notation for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide?
The canonical SMILES for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide is O=C(NCCc1n[nH]c(=O)[nH]1)C1SCCCS1.
What is the InChIKey of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide?
The InChIKey is YQRLVEQYFLDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c14-7(8-16-4-1-5-17-8)10-3-2-6-11-9(15)13-12-6/h8H,1-5H2,(H,10,14)(H2,11,12,13,15).
What are the key properties of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide?
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide has a molecular weight of 274.37 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 154851356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).