4-aminotriazole-1-carbothialdehyde

C3H4N4S — CID 87917805

IUPAC4-aminotriazole-1-carbothialdehyde
SMILESNc1cn(C=S)nn1
InChIInChI=1S/C3H4N4S/c4-3-1-7(2-8)6-5-3/h1-2H,4H2
InChIKeyCIDZHAFXLHDIRG-UHFFFAOYSA-N
MW128.16 g/mol
LogP-0.33
Rot. Bonds1

About 4-aminotriazole-1-carbothialdehyde

4-aminotriazole-1-carbothialdehyde (PubChem CID 87917805) has the molecular formula C3H4N4S and a molecular weight of 128.16 g/mol. Its IUPAC name is 4-aminotriazole-1-carbothialdehyde.

Molecular Properties

Compound Name4-aminotriazole-1-carbothialdehyde
PubChem CID87917805
Molecular FormulaC3H4N4S
Molecular Weight128.16 g/mol
Exact Mass128.02
IUPAC Name4-aminotriazole-1-carbothialdehyde
SMILESNc1cn(C=S)nn1
InChIInChI=1S/C3H4N4S/c4-3-1-7(2-8)6-5-3/h1-2H,4H2
InChIKeyCIDZHAFXLHDIRG-UHFFFAOYSA-N
XLogP-0.33
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-sulfanyltriazol-4-amine
CID 18427063
1-iodotriazol-4-amine
CID 146200393
1-(aminomethyl)triazol-4-amine
CID 22639545
1-(2-iodophenyl)triazol-4-amine
CID 79502430
1-butan-2-yltriazol-4-amine
CID 79530660
1-(3-fluoropropyl)triazol-4-amine
CID 81110158
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]triazol-4-amine
CID 165481336
1-pyrrolidin-3-yltriazol-4-amine;dihydrochloride
CID 19005938
1-(3,4,5-trifluorophenyl)triazol-4-amine
CID 79507454
1-(1,3-oxazol-5-yl)triazol-4-amine
CID 96636076
1-(2-methylbutyl)triazol-4-amine
CID 79531086
pyridazine-3,6-diamine;hydrochloride
CID 71777645

Frequently Asked Questions

What is the IUPAC name of 4-aminotriazole-1-carbothialdehyde?
The IUPAC name of 4-aminotriazole-1-carbothialdehyde (CID 87917805) is 4-aminotriazole-1-carbothialdehyde.
What is the SMILES notation for 4-aminotriazole-1-carbothialdehyde?
The canonical SMILES for 4-aminotriazole-1-carbothialdehyde is Nc1cn(C=S)nn1.
What is the InChIKey of 4-aminotriazole-1-carbothialdehyde?
The InChIKey is CIDZHAFXLHDIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4S/c4-3-1-7(2-8)6-5-3/h1-2H,4H2.
What are the key properties of 4-aminotriazole-1-carbothialdehyde?
4-aminotriazole-1-carbothialdehyde has a molecular weight of 128.16 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminotriazole-1-carbothialdehyde is sourced from PubChem (CID 87917805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).