3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H14Cl2F2N4O2S — CID 4866491

IUPAC3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2F2N4O2S/c1-27-15-7-2-11(8-12(15)10-28-14-5-3-13(19)4-6-14)9-23-26-16(18(20,21)22)24-25-17(26)29/h2-9H,10H2,1H3,(H,25,29)
InChIKeyDCWYXYJCIJQVDB-UHFFFAOYSA-N
MW459.31 g/mol
LogP5.35
Rot. Bonds7

About 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4866491) has the molecular formula C18H14Cl2F2N4O2S and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4866491
Molecular FormulaC18H14Cl2F2N4O2S
Molecular Weight459.31 g/mol
Exact Mass458.02
IUPAC Name3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2F2N4O2S/c1-27-15-7-2-11(8-12(15)10-28-14-5-3-13(19)4-6-14)9-23-26-16(18(20,21)22)24-25-17(26)29/h2-9H,10H2,1H3,(H,25,29)
InChIKeyDCWYXYJCIJQVDB-UHFFFAOYSA-N
XLogP5.35
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.31
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[(E)-[3-[chloro(difluoro)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl]methoxy]benzonitrile
CID 19580965
4-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4866618
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455
4-[(3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 882234
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 5395901
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776092
4-[(Z)-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6211456
4-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 110341617
4-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866499
4-[(E)-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581101

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4866491) is 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(C=Nn2c(C(F)(F)Cl)n[nH]c2=S)cc1COc1ccc(Cl)cc1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DCWYXYJCIJQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F2N4O2S/c1-27-15-7-2-11(8-12(15)10-28-14-5-3-13(19)4-6-14)9-23-26-16(18(20,21)22)24-25-17(26)29/h2-9H,10H2,1H3,(H,25,29).
What are the key properties of 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 459.31 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-4-[[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4866491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).