3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C18H17N3O2S — CID 135487502

IUPAC3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2C2CCCc3ccccc32)c(O)c1
InChIInChI=1S/C18H17N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,22-23H,3,5,7H2,(H,20,24)
InChIKeyMQXNXFJYRQEJOV-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.94
Rot. Bonds2

About 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135487502) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135487502
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2C2CCCc3ccccc32)c(O)c1
InChIInChI=1S/C18H17N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,22-23H,3,5,7H2,(H,20,24)
InChIKeyMQXNXFJYRQEJOV-UHFFFAOYSA-N
XLogP3.94
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 135487502) is 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2C2CCCc3ccccc32)c(O)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MQXNXFJYRQEJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,8-10,15,22-23H,3,5,7H2,(H,20,24).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 339.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135487502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).