1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide

C9H12N6S — CID 62949442

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1nccn1CCn1cnc(C(N)=S)n1
InChIInChI=1S/C9H12N6S/c1-7-11-2-3-14(7)4-5-15-6-12-9(13-15)8(10)16/h2-3,6H,4-5H2,1H3,(H2,10,16)
InChIKeyFOINISHWDGHAEB-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.12
Rot. Bonds4

About 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide

1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide (PubChem CID 62949442) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide
PubChem CID62949442
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide
SMILESCc1nccn1CCn1cnc(C(N)=S)n1
InChIInChI=1S/C9H12N6S/c1-7-11-2-3-14(7)4-5-15-6-12-9(13-15)8(10)16/h2-3,6H,4-5H2,1H3,(H2,10,16)
InChIKeyFOINISHWDGHAEB-UHFFFAOYSA-N
XLogP0.12
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
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-triazol-3-yl]methanamine
CID 62950336
1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide
CID 62950715
1-[2-(2-methylimidazol-1-yl)ethyl]-2-oxopyridine-3-carbothioamide
CID 107017853
1-(1-ethylimidazol-2-yl)-1,2,4-triazole-3-carbothioamide
CID 62950186
2-[1-[2-(2-methylimidazol-1-yl)ethyl]triazol-4-yl]propan-2-amine
CID 63999143
[1-[2-(2-methylimidazol-1-yl)ethyl]imidazol-2-yl]methanol
CID 62223688
3-(2-methylimidazol-1-yl)propylhydrazine
CID 123546273
tris(2-methyl-1-propylimidazole);trihydroiodide
CID 173173325
1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-[(4-ethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 55154489
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
N-[4-(2-methylimidazol-1-yl)but-1-en-2-yl]hydroxylamine
CID 59872483

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide (CID 62949442) is 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide is Cc1nccn1CCn1cnc(C(N)=S)n1.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide?
The InChIKey is FOINISHWDGHAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-7-11-2-3-14(7)4-5-15-6-12-9(13-15)8(10)16/h2-3,6H,4-5H2,1H3,(H2,10,16).
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide?
1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide has a molecular weight of 236.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).