2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol

C18H24N4OS — CID 45167458

IUPAC2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
SMILESC=CCSc1nnc(C2CCCN(Cc3ccccc3O)C2)n1C
InChIInChI=1S/C18H24N4OS/c1-3-11-24-18-20-19-17(21(18)2)15-8-6-10-22(13-15)12-14-7-4-5-9-16(14)23/h3-5,7,9,15,23H,1,6,8,10-13H2,2H3
InChIKeyQALIMDNNYMVREN-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.18
Rot. Bonds6

About 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol

2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol (PubChem CID 45167458) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
PubChem CID45167458
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol
SMILESC=CCSc1nnc(C2CCCN(Cc3ccccc3O)C2)n1C
InChIInChI=1S/C18H24N4OS/c1-3-11-24-18-20-19-17(21(18)2)15-8-6-10-22(13-15)12-14-7-4-5-9-16(14)23/h3-5,7,9,15,23H,1,6,8,10-13H2,2H3
InChIKeyQALIMDNNYMVREN-UHFFFAOYSA-N
XLogP3.18
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol (CID 45167458) is 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol is C=CCSc1nnc(C2CCCN(Cc3ccccc3O)C2)n1C.
What is the InChIKey of 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
The InChIKey is QALIMDNNYMVREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-11-24-18-20-19-17(21(18)2)15-8-6-10-22(13-15)12-14-7-4-5-9-16(14)23/h3-5,7,9,15,23H,1,6,8,10-13H2,2H3.
What are the key properties of 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol?
2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol has a molecular weight of 344.48 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 45167458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).