4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione

C19H16ClN3O2S — CID 136597464

IUPAC4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC1C=C(n2c(-c3ccc(O)cc3O)n[nH]c2=S)c2ccccc2C1Cl
InChIInChI=1S/C19H16ClN3O2S/c1-10-8-15(12-4-2-3-5-13(12)17(10)20)23-18(21-22-19(23)26)14-7-6-11(24)9-16(14)25/h2-10,17,24-25H,1H3,(H,22,26)
InChIKeyYPZNVHSWWPSKIR-UHFFFAOYSA-N
MW385.88 g/mol
LogP4.84
Rot. Bonds2

About 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136597464) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136597464
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC1C=C(n2c(-c3ccc(O)cc3O)n[nH]c2=S)c2ccccc2C1Cl
InChIInChI=1S/C19H16ClN3O2S/c1-10-8-15(12-4-2-3-5-13(12)17(10)20)23-18(21-22-19(23)26)14-7-6-11(24)9-16(14)25/h2-10,17,24-25H,1H3,(H,22,26)
InChIKeyYPZNVHSWWPSKIR-UHFFFAOYSA-N
XLogP4.84
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 136597464) is 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC1C=C(n2c(-c3ccc(O)cc3O)n[nH]c2=S)c2ccccc2C1Cl.
What is the InChIKey of 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YPZNVHSWWPSKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-10-8-15(12-4-2-3-5-13(12)17(10)20)23-18(21-22-19(23)26)14-7-6-11(24)9-16(14)25/h2-10,17,24-25H,1H3,(H,22,26).
What are the key properties of 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 385.88 g/mol, XLogP of 4.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136597464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).