3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C19H17F2N5O4S — CID 17021663

IUPAC3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(C(F)F)n[nH]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F2N5O4S/c1-11-3-5-14(26(27)28)16(7-11)30-10-13-8-12(4-6-15(13)29-2)9-22-25-18(17(20)21)23-24-19(25)31/h3-9,17H,10H2,1-2H3,(H,24,31)/b22-9+
InChIKeyJWWXTVKBCPBOIG-LSFURLLWSA-N
MW449.44 g/mol
LogP4.56
Rot. Bonds8

About 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 17021663) has the molecular formula C19H17F2N5O4S and a molecular weight of 449.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID17021663
Molecular FormulaC19H17F2N5O4S
Molecular Weight449.44 g/mol
Exact Mass449.10
IUPAC Name3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(/C=N/n2c(C(F)F)n[nH]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17F2N5O4S/c1-11-3-5-14(26(27)28)16(7-11)30-10-13-8-12(4-6-15(13)29-2)9-22-25-18(17(20)21)23-24-19(25)31/h3-9,17H,10H2,1-2H3,(H,24,31)/b22-9+
InChIKeyJWWXTVKBCPBOIG-LSFURLLWSA-N
XLogP4.56
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211455
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methanimine
CID 6313158
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 110519369
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
3-(2-ethoxyphenyl)-4-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520445
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
4-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519608
4-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4866599
3-butyl-4-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519850
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458
4-[(Z)-(4-ethoxy-3-nitrophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110519790
2-methoxy-6-nitro-4-[(Z)-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenolate
CID 7728749

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 17021663) is 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is COc1ccc(/C=N/n2c(C(F)F)n[nH]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JWWXTVKBCPBOIG-LSFURLLWSA-N. The full InChI is InChI=1S/C19H17F2N5O4S/c1-11-3-5-14(26(27)28)16(7-11)30-10-13-8-12(4-6-15(13)29-2)9-22-25-18(17(20)21)23-24-19(25)31/h3-9,17H,10H2,1-2H3,(H,24,31)/b22-9+.
What are the key properties of 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 449.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(E)-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17021663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).