4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

C14H13ClN6O2S — CID 135767791

IUPAC4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C/c2cc(O)c(O)c(Cl)c2)n1
InChIInChI=1S/C14H13ClN6O2S/c1-7-3-8(2)20(19-7)13-17-18-14(24)21(13)16-6-9-4-10(15)12(23)11(22)5-9/h3-6,22-23H,1-2H3,(H,18,24)/b16-6+
InChIKeyHNHHOSHSTGENJS-OMCISZLKSA-N
MW364.82 g/mol
LogP2.69
Rot. Bonds3

About 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135767791) has the molecular formula C14H13ClN6O2S and a molecular weight of 364.82 g/mol. Its IUPAC name is 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135767791
Molecular FormulaC14H13ClN6O2S
Molecular Weight364.82 g/mol
Exact Mass364.05
IUPAC Name4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)n(-c2n[nH]c(=S)n2/N=C/c2cc(O)c(O)c(Cl)c2)n1
InChIInChI=1S/C14H13ClN6O2S/c1-7-3-8(2)20(19-7)13-17-18-14(24)21(13)16-6-9-4-10(15)12(23)11(22)5-9/h3-6,22-23H,1-2H3,(H,18,24)/b16-6+
InChIKeyHNHHOSHSTGENJS-OMCISZLKSA-N
XLogP2.69
TPSA104.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872891
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
4-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 883335
4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
3-benzyl-4-[(Z)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873941
3-ethyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135569460
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873849

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (CID 135767791) is 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is Cc1cc(C)n(-c2n[nH]c(=S)n2/N=C/c2cc(O)c(O)c(Cl)c2)n1.
What is the InChIKey of 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HNHHOSHSTGENJS-OMCISZLKSA-N. The full InChI is InChI=1S/C14H13ClN6O2S/c1-7-3-8(2)20(19-7)13-17-18-14(24)21(13)16-6-9-4-10(15)12(23)11(22)5-9/h3-6,22-23H,1-2H3,(H,18,24)/b16-6+.
What are the key properties of 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 364.82 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135767791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).