4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C15H13IN5O2S- — CID 172975108

IUPAC4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC[I-]Oc1cc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C15H13IN5O2S/c1-16-23-13-8-10(2-3-12(13)22)9-18-21-14(19-20-15(21)24)11-4-6-17-7-5-11/h2-9,22H,1H3,(H,20,24)/q-1/b18-9+
InChIKeyPAXVZUOELFLBIM-GIJQJNRQSA-N
MW454.27 g/mol
LogP-0.40
Rot. Bonds5

About 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 172975108) has the molecular formula C15H13IN5O2S- and a molecular weight of 454.27 g/mol. Its IUPAC name is 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID172975108
Molecular FormulaC15H13IN5O2S-
Molecular Weight454.27 g/mol
Exact Mass453.98
IUPAC Name4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESC[I-]Oc1cc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)ccc1O
InChIInChI=1S/C15H13IN5O2S/c1-16-23-13-8-10(2-3-12(13)22)9-18-21-14(19-20-15(21)24)11-4-6-17-7-5-11/h2-9,22H,1H3,(H,20,24)/q-1/b18-9+
InChIKeyPAXVZUOELFLBIM-GIJQJNRQSA-N
XLogP-0.40
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 135630128
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5425033
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
3-[4-(dimethylamino)phenyl]-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135841863
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 135536560
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 172975108) is 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is C[I-]Oc1cc(/C=N/n2c(-c3ccncc3)n[nH]c2=S)ccc1O.
What is the InChIKey of 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PAXVZUOELFLBIM-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H13IN5O2S/c1-16-23-13-8-10(2-3-12(13)22)9-18-21-14(19-20-15(21)24)11-4-6-17-7-5-11/h2-9,22H,1H3,(H,20,24)/q-1/b18-9+.
What are the key properties of 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 454.27 g/mol, XLogP of -0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-hydroxy-3-methyliodanuidyloxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 172975108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).