3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine

C7H14N4S — CID 29179085

IUPAC3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(C)n1N
InChIInChI=1S/C7H14N4S/c1-3-4-5-12-7-10-9-6(2)11(7)8/h3-5,8H2,1-2H3
InChIKeyQKJWHGDVSGKOFU-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.19
Rot. Bonds4

About 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine

3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine (PubChem CID 29179085) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine
PubChem CID29179085
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(C)n1N
InChIInChI=1S/C7H14N4S/c1-3-4-5-12-7-10-9-6(2)11(7)8/h3-5,8H2,1-2H3
InChIKeyQKJWHGDVSGKOFU-UHFFFAOYSA-N
XLogP1.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine (CID 29179085) is 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine is CCCCSc1nnc(C)n1N.
What is the InChIKey of 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is QKJWHGDVSGKOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-3-4-5-12-7-10-9-6(2)11(7)8/h3-5,8H2,1-2H3.
What are the key properties of 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine?
3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 186.28 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 29179085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).