3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C10H10ClN3OS — CID 106502407

IUPAC3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(O)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H10ClN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(15)3-4-8(7)11/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyPLHQMNLNEZCFPN-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.99
Rot. Bonds2

About 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 106502407) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID106502407
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(O)ccc2Cl)n[nH]c1=S
InChIInChI=1S/C10H10ClN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(15)3-4-8(7)11/h3-5,15H,2H2,1H3,(H,13,16)
InChIKeyPLHQMNLNEZCFPN-UHFFFAOYSA-N
XLogP2.99
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 106502407) is 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(O)ccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PLHQMNLNEZCFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-2-14-9(12-13-10(14)16)7-5-6(15)3-4-8(7)11/h3-5,15H,2H2,1H3,(H,13,16).
What are the key properties of 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.73 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-hydroxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 106502407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).