4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol

C22H36ClN3S — CID 141060021

IUPAC4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H36ClN3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(27)26(21)19-16-15-18(2)20(23)17-19/h15-17,22,25,27H,3-14H2,1-2H3
InChIKeyCHNWNDCTGJFAEN-UHFFFAOYSA-N
MW410.07 g/mol
LogP7.29
Rot. Bonds13

About 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol

4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol (PubChem CID 141060021) has the molecular formula C22H36ClN3S and a molecular weight of 410.07 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol
PubChem CID141060021
Molecular FormulaC22H36ClN3S
Molecular Weight410.07 g/mol
Exact Mass409.23
IUPAC Name4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol
SMILESCCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C22H36ClN3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(27)26(21)19-16-15-18(2)20(23)17-19/h15-17,22,25,27H,3-14H2,1-2H3
InChIKeyCHNWNDCTGJFAEN-UHFFFAOYSA-N
XLogP7.29
TPSA27.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.07
LogP ≤ 57.29
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 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol (CID 141060021) is 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol is CCCCCCCCCCCCCC1=NNC(S)N1c1ccc(C)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol?
The InChIKey is CHNWNDCTGJFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClN3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-24-25-22(27)26(21)19-16-15-18(2)20(23)17-19/h15-17,22,25,27H,3-14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol?
4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol has a molecular weight of 410.07 g/mol, XLogP of 7.29, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-tridecyl-1,5-dihydro-1,2,4-triazole-5-thiol is sourced from PubChem (CID 141060021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).