3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol

C22H34F3N3S — CID 141060102

IUPAC3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H34F3N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(29)28(20)19-16-14-18(15-17-19)22(23,24)25/h14-17,21,27,29H,2-13H2,1H3
InChIKeyHCEKOPVKICLJQA-UHFFFAOYSA-N
MW429.60 g/mol
LogP7.34
Rot. Bonds13

About 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol

3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol (PubChem CID 141060102) has the molecular formula C22H34F3N3S and a molecular weight of 429.60 g/mol. Its IUPAC name is 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol.

Molecular Properties

Compound Name3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol
PubChem CID141060102
Molecular FormulaC22H34F3N3S
Molecular Weight429.60 g/mol
Exact Mass429.24
IUPAC Name3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H34F3N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(29)28(20)19-16-14-18(15-17-19)22(23,24)25/h14-17,21,27,29H,2-13H2,1H3
InChIKeyHCEKOPVKICLJQA-UHFFFAOYSA-N
XLogP7.34
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol?
The IUPAC name of 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol (CID 141060102) is 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol.
What is the SMILES notation for 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol?
The canonical SMILES for 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol is CCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol?
The InChIKey is HCEKOPVKICLJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-27-21(29)28(20)19-16-14-18(15-17-19)22(23,24)25/h14-17,21,27,29H,2-13H2,1H3.
What are the key properties of 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol?
3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol has a molecular weight of 429.60 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecyl-4-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,2,4-triazole-5-thiol is sourced from PubChem (CID 141060102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).