3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole

C8H15N3S — CID 88991672

IUPAC3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole
SMILESCSCCCc1nnc(C)n1C
InChIInChI=1S/C8H15N3S/c1-7-9-10-8(11(7)2)5-4-6-12-3/h4-6H2,1-3H3
InChIKeyJTAKWZRKZZEART-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.42
Rot. Bonds4

About 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole

3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole (PubChem CID 88991672) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole
PubChem CID88991672
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole
SMILESCSCCCc1nnc(C)n1C
InChIInChI=1S/C8H15N3S/c1-7-9-10-8(11(7)2)5-4-6-12-3/h4-6H2,1-3H3
InChIKeyJTAKWZRKZZEART-UHFFFAOYSA-N
XLogP1.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole (CID 88991672) is 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole is CSCCCc1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole?
The InChIKey is JTAKWZRKZZEART-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-7-9-10-8(11(7)2)5-4-6-12-3/h4-6H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole?
3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole has a molecular weight of 185.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(3-methylsulfanylpropyl)-1,2,4-triazole is sourced from PubChem (CID 88991672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).