4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

C14H13N3OS — CID 860814

IUPAC4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-2-17-13(15-16-14(17)19)11-7-9-5-3-4-6-10(9)8-12(11)18/h3-8,18H,2H2,1H3,(H,16,19)
InChIKeyMGJTUWIRWFUWOF-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.49
Rot. Bonds2

About 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 860814) has the molecular formula C14H13N3OS and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID860814
Molecular FormulaC14H13N3OS
Molecular Weight271.34 g/mol
Exact Mass271.08
IUPAC Name4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S
InChIInChI=1S/C14H13N3OS/c1-2-17-13(15-16-14(17)19)11-7-9-5-3-4-6-10(9)8-12(11)18/h3-8,18H,2H2,1H3,(H,16,19)
InChIKeyMGJTUWIRWFUWOF-UHFFFAOYSA-N
XLogP3.49
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.49
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 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 860814) is 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc3ccccc3cc2O)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MGJTUWIRWFUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-2-17-13(15-16-14(17)19)11-7-9-5-3-4-6-10(9)8-12(11)18/h3-8,18H,2H2,1H3,(H,16,19).
What are the key properties of 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 271.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 860814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).