5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine

C6H12N4OS — CID 65369868

IUPAC5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
SMILESCCOCSc1nnc(N)n1C
InChIInChI=1S/C6H12N4OS/c1-3-11-4-12-6-9-8-5(7)10(6)2/h3-4H2,1-2H3,(H2,7,8)
InChIKeyTYPOJVQUXWBDMP-UHFFFAOYSA-N
MW188.26 g/mol
LogP0.48
Rot. Bonds4

About 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine

5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine (PubChem CID 65369868) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
PubChem CID65369868
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
SMILESCCOCSc1nnc(N)n1C
InChIInChI=1S/C6H12N4OS/c1-3-11-4-12-6-9-8-5(7)10(6)2/h3-4H2,1-2H3,(H2,7,8)
InChIKeyTYPOJVQUXWBDMP-UHFFFAOYSA-N
XLogP0.48
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine (CID 65369868) is 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine is CCOCSc1nnc(N)n1C.
What is the InChIKey of 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is TYPOJVQUXWBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-3-11-4-12-6-9-8-5(7)10(6)2/h3-4H2,1-2H3,(H2,7,8).
What are the key properties of 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine?
5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 188.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 65369868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).