2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole

C11H19N3S — CID 67879818

IUPAC2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole
SMILESC=CCSCc1cnn(CCCCC)n1
InChIInChI=1S/C11H19N3S/c1-3-5-6-7-14-12-9-11(13-14)10-15-8-4-2/h4,9H,2-3,5-8,10H2,1H3
InChIKeyAIBPRWAEMSSITM-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.89
Rot. Bonds8

About 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole

2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole (PubChem CID 67879818) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole.

Molecular Properties

Compound Name2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole
PubChem CID67879818
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole
SMILESC=CCSCc1cnn(CCCCC)n1
InChIInChI=1S/C11H19N3S/c1-3-5-6-7-14-12-9-11(13-14)10-15-8-4-2/h4,9H,2-3,5-8,10H2,1H3
InChIKeyAIBPRWAEMSSITM-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole?
The IUPAC name of 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole (CID 67879818) is 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole.
What is the SMILES notation for 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole?
The canonical SMILES for 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole is C=CCSCc1cnn(CCCCC)n1.
What is the InChIKey of 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole?
The InChIKey is AIBPRWAEMSSITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-5-6-7-14-12-9-11(13-14)10-15-8-4-2/h4,9H,2-3,5-8,10H2,1H3.
What are the key properties of 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole?
2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole has a molecular weight of 225.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-4-(prop-2-enylsulfanylmethyl)triazole is sourced from PubChem (CID 67879818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).