4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

C14H17ClN4OS — CID 136873849

IUPAC4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-3-10(4-2)13-17-18-14(21)19(13)16-8-9-5-6-12(20)11(15)7-9/h5-8,10,20H,3-4H2,1-2H3,(H,18,21)/b16-8-
InChIKeyJGYAXHXTALQRIZ-PXNMLYILSA-N
MW324.84 g/mol
LogP4.09
Rot. Bonds5

About 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 136873849) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID136873849
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-3-10(4-2)13-17-18-14(21)19(13)16-8-9-5-6-12(20)11(15)7-9/h5-8,10,20H,3-4H2,1-2H3,(H,18,21)/b16-8-
InChIKeyJGYAXHXTALQRIZ-PXNMLYILSA-N
XLogP4.09
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 136873872
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519706
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519681
4-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 136873847
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(3,4-dichlorophenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 731429
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519547
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 135494794
4-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519346
4-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110519245
4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 136873797
3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519530

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione (CID 136873849) is 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is CCC(CC)c1n[nH]c(=S)n1/N=C\c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is JGYAXHXTALQRIZ-PXNMLYILSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-3-10(4-2)13-17-18-14(21)19(13)16-8-9-5-6-12(20)11(15)7-9/h5-8,10,20H,3-4H2,1-2H3,(H,18,21)/b16-8-.
What are the key properties of 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 324.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136873849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).