3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C20H20F2N4OS — CID 9465493

IUPAC3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2c(F)cccc2F)cc1
InChIInChI=1S/C20H20F2N4OS/c1-20(2,3)13-7-9-14(10-8-13)27-12-18-24-25-19(28)26(18)23-11-15-16(21)5-4-6-17(15)22/h4-11H,12H2,1-3H3,(H,25,28)/b23-11-
InChIKeyMNHDUGKQUMJNFY-KSEXSDGBSA-N
MW402.47 g/mol
LogP4.98
Rot. Bonds5

About 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9465493) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9465493
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2c(F)cccc2F)cc1
InChIInChI=1S/C20H20F2N4OS/c1-20(2,3)13-7-9-14(10-8-13)27-12-18-24-25-19(28)26(18)23-11-15-16(21)5-4-6-17(15)22/h4-11H,12H2,1-3H3,(H,25,28)/b23-11-
InChIKeyMNHDUGKQUMJNFY-KSEXSDGBSA-N
XLogP4.98
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
3-[(4-chlorophenoxy)methyl]-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350340
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
3-(4-tert-butylphenyl)-4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6862009
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(E)-[4-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110339844
4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6861247
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(4-ethylphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 940388
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9465493) is 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CC(C)(C)c1ccc(OCc2n[nH]c(=S)n2/N=C\c2c(F)cccc2F)cc1.
What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MNHDUGKQUMJNFY-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-20(2,3)13-7-9-14(10-8-13)27-12-18-24-25-19(28)26(18)23-11-15-16(21)5-4-6-17(15)22/h4-11H,12H2,1-3H3,(H,25,28)/b23-11-.
What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 402.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-(2,6-difluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).