4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H15ClN4O2S — CID 135838525

IUPAC4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-15-6-4-3-5-13(15)16-20-21-17(25)22(16)19-10-11-9-12(18)7-8-14(11)23/h3-10,23H,2H2,1H3,(H,21,25)/b19-10+
InChIKeyKPAXGIKBUAGCIX-VXLYETTFSA-N
MW374.85 g/mol
LogP4.25
Rot. Bonds5

About 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135838525) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135838525
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC Name4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C17H15ClN4O2S/c1-2-24-15-6-4-3-5-13(15)16-20-21-17(25)22(16)19-10-11-9-12(18)7-8-14(11)23/h3-10,23H,2H2,1H3,(H,21,25)/b19-10+
InChIKeyKPAXGIKBUAGCIX-VXLYETTFSA-N
XLogP4.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
4-[(Z)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136873963
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183562
4-[(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3607290
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188
4-[(Z)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 110520460
3-(2-ethoxyphenyl)-4-[(Z)-(3-methoxy-2-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520404
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183636
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136785514

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135838525) is 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KPAXGIKBUAGCIX-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-2-24-15-6-4-3-5-13(15)16-20-21-17(25)22(16)19-10-11-9-12(18)7-8-14(11)23/h3-10,23H,2H2,1H3,(H,21,25)/b19-10+.
What are the key properties of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 374.85 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135838525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).