3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H18F2N4O3S — CID 135606325

IUPAC3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H18F2N4O3S/c1-2-9-27-15-8-5-13(16(26)10-15)11-22-25-17(23-24-19(25)29)12-3-6-14(7-4-12)28-18(20)21/h3-8,10-11,18,26H,2,9H2,1H3,(H,24,29)/b22-11+
InChIKeyPHETWCFPHJCGPI-SSDVNMTOSA-N
MW420.44 g/mol
LogP4.59
Rot. Bonds8

About 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135606325) has the molecular formula C19H18F2N4O3S and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135606325
Molecular FormulaC19H18F2N4O3S
Molecular Weight420.44 g/mol
Exact Mass420.11
IUPAC Name3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c(O)c1
InChIInChI=1S/C19H18F2N4O3S/c1-2-9-27-15-8-5-13(16(26)10-15)11-22-25-17(23-24-19(25)29)12-3-6-14(7-4-12)28-18(20)21/h3-8,10-11,18,26H,2,9H2,1H3,(H,24,29)/b22-11+
InChIKeyPHETWCFPHJCGPI-SSDVNMTOSA-N
XLogP4.59
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135651488
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
4-(benzylideneamino)-3-[4-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4521316
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
3-[4-(difluoromethoxy)phenyl]-4-[(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3584640
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358815
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18225960
3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
4-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136757735

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135606325) is 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N/n2c(-c3ccc(OC(F)F)cc3)n[nH]c2=S)c(O)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is PHETWCFPHJCGPI-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H18F2N4O3S/c1-2-9-27-15-8-5-13(16(26)10-15)11-22-25-17(23-24-19(25)29)12-3-6-14(7-4-12)28-18(20)21/h3-8,10-11,18,26H,2,9H2,1H3,(H,24,29)/b22-11+.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 420.44 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135606325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).