1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide

C8H10N6S — CID 62950186

IUPAC1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESCCn1ccnc1-n1cnc(C(N)=S)n1
InChIInChI=1S/C8H10N6S/c1-2-13-4-3-10-8(13)14-5-11-7(12-14)6(9)15/h3-5H,2H2,1H3,(H2,9,15)
InChIKeyGQZQCQSNZCFHGK-UHFFFAOYSA-N
MW222.28 g/mol
LogP0.12
Rot. Bonds3

About 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide

1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62950186) has the molecular formula C8H10N6S and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID62950186
Molecular FormulaC8H10N6S
Molecular Weight222.28 g/mol
Exact Mass222.07
IUPAC Name1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESCCn1ccnc1-n1cnc(C(N)=S)n1
InChIInChI=1S/C8H10N6S/c1-2-13-4-3-10-8(13)14-5-11-7(12-14)6(9)15/h3-5H,2H2,1H3,(H2,9,15)
InChIKeyGQZQCQSNZCFHGK-UHFFFAOYSA-N
XLogP0.12
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide
CID 62949442
1-(4-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
CID 62951452
1-(5,6-dimethyl-1,2,4-triazin-3-yl)-1,2,4-triazole-3-carbothioamide
CID 114787716
1-(5-methyl-2-pyridinyl)-1,2,4-triazole-3-carbothioamide
CID 62949824
1-(1-ethylimidazol-2-yl)-3,5-dimethylpyrazol-4-amine
CID 62136789
3-[(1-ethylimidazol-2-yl)-methylamino]-2-methylpropanethioamide
CID 62138954
1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide
CID 62950715
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 55154489
1-ethylimidazole-2-sulfonic acid
CID 23092882
1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carbothioamide
CID 65280653
3-(1-ethylimidazol-2-yl)-2,3-dihydroxypropanamide
CID 171869595
alumane;1-ethyl-2-methylimidazole;dihydrochloride
CID 173131459

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide (CID 62950186) is 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide is CCn1ccnc1-n1cnc(C(N)=S)n1.
What is the InChIKey of 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is GQZQCQSNZCFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6S/c1-2-13-4-3-10-8(13)14-5-11-7(12-14)6(9)15/h3-5H,2H2,1H3,(H2,9,15).
What are the key properties of 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide?
1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 222.28 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).