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

C17H13N3O2S — CID 860816

IUPAC4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C17H13N3O2S/c21-15-9-12-5-2-1-4-11(12)8-14(15)16-18-19-17(23)20(16)10-13-6-3-7-22-13/h1-9,21H,10H2,(H,19,23)
InChIKeyUHTWFKVVFKCPHS-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.11
Rot. Bonds3

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

4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 860816) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID860816
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESOc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccco1
InChIInChI=1S/C17H13N3O2S/c21-15-9-12-5-2-1-4-11(12)8-14(15)16-18-19-17(23)20(16)10-13-6-3-7-22-13/h1-9,21H,10H2,(H,19,23)
InChIKeyUHTWFKVVFKCPHS-UHFFFAOYSA-N
XLogP4.11
TPSA66.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1150394
3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379263
4-(furan-2-ylmethylamino)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726829
4-(furan-2-ylmethyl)-3-[(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-1H-1,2,4-triazole-5-thione
CID 136737094
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1150407
2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1150417
1-(2,3-dihydroindol-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(3-hydroxynaphthalen-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1150410
3-(furan-2-ylmethyl)-4-methyl-1H-imidazole-2-thione
CID 81339214
3-(5-bromo-2-hydroxyphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135647497
4-ethyl-3-(3-hydroxy-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 82828906
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3,5-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923867

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione (CID 860816) is 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is Oc1cc2ccccc2cc1-c1n[nH]c(=S)n1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UHTWFKVVFKCPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c21-15-9-12-5-2-1-4-11(12)8-14(15)16-18-19-17(23)20(16)10-13-6-3-7-22-13/h1-9,21H,10H2,(H,19,23).
What are the key properties of 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 323.38 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 860816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).