4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol

C7H11N3S — CID 163827313

IUPAC4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol
SMILESCC1N=CN=C2CC(S)CN21
InChIInChI=1S/C7H11N3S/c1-5-8-4-9-7-2-6(11)3-10(5)7/h4-6,11H,2-3H2,1H3
InChIKeyOAPOUTSQTORTIL-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.78
Rot. Bonds

About 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol

4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol (PubChem CID 163827313) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol.

Molecular Properties

Compound Name4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol
PubChem CID163827313
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol
SMILESCC1N=CN=C2CC(S)CN21
InChIInChI=1S/C7H11N3S/c1-5-8-4-9-7-2-6(11)3-10(5)7/h4-6,11H,2-3H2,1H3
InChIKeyOAPOUTSQTORTIL-UHFFFAOYSA-N
XLogP0.78
TPSA27.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-methyliminopyrrolidine-3-thiol
CID 147486552
2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine-3-thiol
CID 154515773
1-(2-Methyliminopyrrolidin-1-yl)ethanethiol
CID 169679715
3,6,7,8-tetrahydro-2H-pyrrolo[1,2-b][1,2,4]thiadiazine
CID 175747989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol?
The IUPAC name of 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol (CID 163827313) is 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol.
What is the SMILES notation for 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol?
The canonical SMILES for 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol is CC1N=CN=C2CC(S)CN21.
What is the InChIKey of 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol?
The InChIKey is OAPOUTSQTORTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-5-8-4-9-7-2-6(11)3-10(5)7/h4-6,11H,2-3H2,1H3.
What are the key properties of 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol?
4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol has a molecular weight of 169.25 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4,6,7,8-tetrahydropyrrolo[1,2-a][1,3,5]triazine-7-thiol is sourced from PubChem (CID 163827313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).