4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione

C9H14N4S — CID 130530710

IUPAC4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(C(C2CC2)C2CC2)n[nH]c1=S
InChIInChI=1S/C9H14N4S/c10-13-8(11-12-9(13)14)7(5-1-2-5)6-3-4-6/h5-7H,1-4,10H2,(H,12,14)
InChIKeyXBLVUFRKUXVABJ-UHFFFAOYSA-N
MW210.31 g/mol
LogP1.56
Rot. Bonds3

About 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 130530710) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID130530710
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(C(C2CC2)C2CC2)n[nH]c1=S
InChIInChI=1S/C9H14N4S/c10-13-8(11-12-9(13)14)7(5-1-2-5)6-3-4-6/h5-7H,1-4,10H2,(H,12,14)
InChIKeyXBLVUFRKUXVABJ-UHFFFAOYSA-N
XLogP1.56
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione (CID 130530710) is 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione is Nn1c(C(C2CC2)C2CC2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XBLVUFRKUXVABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c10-13-8(11-12-9(13)14)7(5-1-2-5)6-3-4-6/h5-7H,1-4,10H2,(H,12,14).
What are the key properties of 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 210.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(dicyclopropylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 130530710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).