3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane

C23H23N3O2S — CID 143232548

IUPAC3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.Oc1cc(O)c(C2CC2)cc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C21H17N3O2S.C2H6/c25-18-11-19(26)16(10-15(18)13-8-9-13)20-22-23-21(27)24(20)17-7-3-5-12-4-1-2-6-14(12)17;1-2/h1-7,10-11,13,25-26H,8-9H2,(H,23,27);1-2H3
InChIKeyNTBRHAKRGFHEIR-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.06
Rot. Bonds3

About 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane

3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane (PubChem CID 143232548) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane.

Molecular Properties

Compound Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
PubChem CID143232548
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane
SMILESCC.Oc1cc(O)c(C2CC2)cc1-c1n[nH]c(=S)n1-c1cccc2ccccc12
InChIInChI=1S/C21H17N3O2S.C2H6/c25-18-11-19(26)16(10-15(18)13-8-9-13)20-22-23-21(27)24(20)17-7-3-5-12-4-1-2-6-14(12)17;1-2/h1-7,10-11,13,25-26H,8-9H2,(H,23,27);1-2H3
InChIKeyNTBRHAKRGFHEIR-UHFFFAOYSA-N
XLogP6.06
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.06
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-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane?
The IUPAC name of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane (CID 143232548) is 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane.
What is the SMILES notation for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane?
The canonical SMILES for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane is CC.Oc1cc(O)c(C2CC2)cc1-c1n[nH]c(=S)n1-c1cccc2ccccc12.
What is the InChIKey of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane?
The InChIKey is NTBRHAKRGFHEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S.C2H6/c25-18-11-19(26)16(10-15(18)13-8-9-13)20-22-23-21(27)24(20)17-7-3-5-12-4-1-2-6-14(12)17;1-2/h1-7,10-11,13,25-26H,8-9H2,(H,23,27);1-2H3.
What are the key properties of 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane?
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane has a molecular weight of 405.52 g/mol, XLogP of 6.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione;ethane is sourced from PubChem (CID 143232548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).