N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide

C6H7N5O2S — CID 4619516

IUPACN-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(=O)NC(=S)NC(=O)c1ncn[nH]1
InChIInChI=1S/C6H7N5O2S/c1-3(12)9-6(14)10-5(13)4-7-2-8-11-4/h2H,1H3,(H,7,8,11)(H2,9,10,12,13,14)
InChIKeyUPZNYQKSALPDCY-UHFFFAOYSA-N
MW213.22 g/mol
LogP-1.04
Rot. Bonds1

About N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide

N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 4619516) has the molecular formula C6H7N5O2S and a molecular weight of 213.22 g/mol. Its IUPAC name is N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID4619516
Molecular FormulaC6H7N5O2S
Molecular Weight213.22 g/mol
Exact Mass213.03
IUPAC NameN-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(=O)NC(=S)NC(=O)c1ncn[nH]1
InChIInChI=1S/C6H7N5O2S/c1-3(12)9-6(14)10-5(13)4-7-2-8-11-4/h2H,1H3,(H,7,8,11)(H2,9,10,12,13,14)
InChIKeyUPZNYQKSALPDCY-UHFFFAOYSA-N
XLogP-1.04
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-1,2,4-triazole-5-carbohydrazide
CID 2760675
N-[(2R)-2-hydroxypropyl]-1H-1,2,4-triazole-5-carboxamide
CID 103886008
N-(4-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 743922
2-methyl-2-(1H-1,2,4-triazole-5-carbonylamino)propanoic acid
CID 63652597
N-(2-ethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749130
3-methyl-1-(1H-1,2,4-triazol-5-yl)but-3-en-1-one
CID 79177579
N-(1-aminobutan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 65193517
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
N-(2,2-difluoroethyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283347
N-(3-acetylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 741077
N-(2-methylpentan-2-yl)-1H-1,2,4-triazole-5-carboxamide
CID 115749118

Frequently Asked Questions

What is the IUPAC name of N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide (CID 4619516) is N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide is CC(=O)NC(=S)NC(=O)c1ncn[nH]1.
What is the InChIKey of N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is UPZNYQKSALPDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O2S/c1-3(12)9-6(14)10-5(13)4-7-2-8-11-4/h2H,1H3,(H,7,8,11)(H2,9,10,12,13,14).
What are the key properties of N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide?
N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 213.22 g/mol, XLogP of -1.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(acetylcarbamothioyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 4619516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).