3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C17H16F2N4O3S — CID 4776208

IUPAC3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(OCc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C17H16F2N4O3S/c1-2-24-11-3-5-12(6-4-11)25-10-14-8-7-13(26-14)9-20-23-16(15(18)19)21-22-17(23)27/h3-9,15H,2,10H2,1H3,(H,22,27)
InChIKeyUXXNCVCCSJMTOK-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.33
Rot. Bonds8

About 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 4776208) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID4776208
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC Name3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(OCc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C17H16F2N4O3S/c1-2-24-11-3-5-12(6-4-11)25-10-14-8-7-13(26-14)9-20-23-16(15(18)19)21-22-17(23)27/h3-9,15H,2,10H2,1H3,(H,22,27)
InChIKeyUXXNCVCCSJMTOK-UHFFFAOYSA-N
XLogP4.33
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581073
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775818
4-[(Z)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
(E)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[5-(phenoxymethyl)furan-2-yl]methanimine
CID 19588821
4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 19587826
3-ethyl-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19587892
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
methyl 5-[[1-[(Z)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]naphthalen-2-yl]oxymethyl]furan-2-carboxylate
CID 6313182
4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 4776208) is 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1ccc(OCc2ccc(C=Nn3c(C(F)F)n[nH]c3=S)o2)cc1.
What is the InChIKey of 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is UXXNCVCCSJMTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-2-24-11-3-5-12(6-4-11)25-10-14-8-7-13(26-14)9-20-23-16(15(18)19)21-22-17(23)27/h3-9,15H,2,10H2,1H3,(H,22,27).
What are the key properties of 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 394.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4776208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).