4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

C17H18F2N6O2S — CID 8872891

IUPAC4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)ccc1OC(F)F
InChIInChI=1S/C17H18F2N6O2S/c1-4-26-14-8-12(5-6-13(14)27-15(18)19)9-20-25-16(21-22-17(25)28)24-11(3)7-10(2)23-24/h5-9,15H,4H2,1-3H3,(H,22,28)/b20-9-
InChIKeyYHVZISIGRNWHKA-UKWGHVSLSA-N
MW408.43 g/mol
LogP3.63
Rot. Bonds7

About 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 8872891) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID8872891
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC Name4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)ccc1OC(F)F
InChIInChI=1S/C17H18F2N6O2S/c1-4-26-14-8-12(5-6-13(14)27-15(18)19)9-20-25-16(21-22-17(25)28)24-11(3)7-10(2)23-24/h5-9,15H,4H2,1-3H3,(H,22,28)/b20-9-
InChIKeyYHVZISIGRNWHKA-UKWGHVSLSA-N
XLogP3.63
TPSA82.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872841
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(3-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872700
4-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 110341353
4-[(Z)-(4-tert-butylphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872747
N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-1-(3-ethoxy-4-methoxyphenyl)methanimine
CID 1335555
3-(2-cyclohexylethyl)-4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9293782
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358776
3-(3,5-dimethylpyrazol-1-yl)-4-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8872790
4-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 135767791
4-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione
CID 8872937
4-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 112538462
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione (CID 8872891) is 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is CCOc1cc(/C=N\n2c(-n3nc(C)cc3C)n[nH]c2=S)ccc1OC(F)F.
What is the InChIKey of 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YHVZISIGRNWHKA-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c1-4-26-14-8-12(5-6-13(14)27-15(18)19)9-20-25-16(21-22-17(25)28)24-11(3)7-10(2)23-24/h5-9,15H,4H2,1-3H3,(H,22,28)/b20-9-.
What are the key properties of 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 408.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-3-(3,5-dimethylpyrazol-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8872891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).