4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole

C15H29N3S — CID 2743583

IUPAC4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SC)n1C
InChIInChI=1S/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3
InChIKeyMSUWRJZRLPTDBG-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.61
Rot. Bonds11

About 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole

4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole (PubChem CID 2743583) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole
PubChem CID2743583
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole
SMILESCCCCCCCCCCCc1nnc(SC)n1C
InChIInChI=1S/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3
InChIKeyMSUWRJZRLPTDBG-UHFFFAOYSA-N
XLogP4.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.61
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 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole (CID 2743583) is 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole is CCCCCCCCCCCc1nnc(SC)n1C.
What is the InChIKey of 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole?
The InChIKey is MSUWRJZRLPTDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-4-5-6-7-8-9-10-11-12-13-14-16-17-15(19-3)18(14)2/h4-13H2,1-3H3.
What are the key properties of 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole?
4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole has a molecular weight of 283.48 g/mol, XLogP of 4.61, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-methylsulfanyl-5-undecyl-1,2,4-triazole is sourced from PubChem (CID 2743583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).