5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole

C15H29N3S — CID 126566664

IUPAC5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
SMILESCSCCCCCCn1nncc1CCCC(C)C
InChIInChI=1S/C15H29N3S/c1-14(2)9-8-10-15-13-16-17-18(15)11-6-4-5-7-12-19-3/h13-14H,4-12H2,1-3H3
InChIKeyHEGKHRJEDODJHA-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.18
Rot. Bonds11

About 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole

5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole (PubChem CID 126566664) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole.

Molecular Properties

Compound Name5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
PubChem CID126566664
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole
SMILESCSCCCCCCn1nncc1CCCC(C)C
InChIInChI=1S/C15H29N3S/c1-14(2)9-8-10-15-13-16-17-18(15)11-6-4-5-7-12-19-3/h13-14H,4-12H2,1-3H3
InChIKeyHEGKHRJEDODJHA-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
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 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole?
The IUPAC name of 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole (CID 126566664) is 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole.
What is the SMILES notation for 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole?
The canonical SMILES for 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole is CSCCCCCCn1nncc1CCCC(C)C.
What is the InChIKey of 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole?
The InChIKey is HEGKHRJEDODJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-14(2)9-8-10-15-13-16-17-18(15)11-6-4-5-7-12-19-3/h13-14H,4-12H2,1-3H3.
What are the key properties of 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole?
5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole has a molecular weight of 283.48 g/mol, XLogP of 4.18, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentyl)-1-(6-methylsulfanylhexyl)triazole is sourced from PubChem (CID 126566664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).