4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C20H16N4O2S — CID 162644179

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(Cc3ccc4ccccc4c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C20H16N4O2S/c25-17-8-7-16(18(26)11-17)12-21-24-19(22-23-20(24)27)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,11-12,25-26H,10H2,(H,23,27)/b21-12+
InChIKeyMKYVRRPWCBTNLV-CIAFOILYSA-N
MW376.44 g/mol
LogP3.98
Rot. Bonds4

About 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162644179) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID162644179
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(Cc3ccc4ccccc4c3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C20H16N4O2S/c25-17-8-7-16(18(26)11-17)12-21-24-19(22-23-20(24)27)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,11-12,25-26H,10H2,(H,23,27)/b21-12+
InChIKeyMKYVRRPWCBTNLV-CIAFOILYSA-N
XLogP3.98
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135617951
3-(2-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136877640
4-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 9243631
4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 136671534
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776608
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136798663
3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243637
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 135495535
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135838484
3-benzyl-4-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873940
3-cyclohexyl-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136689725

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 162644179) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(Cc3ccc4ccccc4c3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MKYVRRPWCBTNLV-CIAFOILYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-17-8-7-16(18(26)11-17)12-21-24-19(22-23-20(24)27)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-9,11-12,25-26H,10H2,(H,23,27)/b21-12+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 376.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(naphthalen-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162644179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).