1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

C21H19F2N7O2S — CID 55989050

IUPAC1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESC=CCn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H19F2N7O2S/c1-3-12-29-19(16-6-4-5-7-17(16)31-2)25-26-21(29)33-13-18-24-27-28-30(18)14-8-10-15(11-9-14)32-20(22)23/h3-11,20H,1,12-13H2,2H3
InChIKeyVYKYGSNOIGBCBD-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.01
Rot. Bonds10

About 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole

1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (PubChem CID 55989050) has the molecular formula C21H19F2N7O2S and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
PubChem CID55989050
Molecular FormulaC21H19F2N7O2S
Molecular Weight471.49 g/mol
Exact Mass471.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
SMILESC=CCn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1ccccc1OC
InChIInChI=1S/C21H19F2N7O2S/c1-3-12-29-19(16-6-4-5-7-17(16)31-2)25-26-21(29)33-13-18-24-27-28-30(18)14-8-10-15(11-9-14)32-20(22)23/h3-11,20H,1,12-13H2,2H3
InChIKeyVYKYGSNOIGBCBD-UHFFFAOYSA-N
XLogP4.01
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 27696095
3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 27713898
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112802975
1-[4-(difluoromethoxy)phenyl]-5-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]tetrazole
CID 55988803
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
2-[2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4818154
4-[[5-[4-(difluoromethoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 19643281
1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
CID 60558770
5-tert-butyl-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35361568
3-(2-methoxyphenyl)-4-prop-2-enyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazole
CID 55997009
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole (CID 55989050) is 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is C=CCn1c(SCc2nnnn2-c2ccc(OC(F)F)cc2)nnc1-c1ccccc1OC.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
The InChIKey is VYKYGSNOIGBCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O2S/c1-3-12-29-19(16-6-4-5-7-17(16)31-2)25-26-21(29)33-13-18-24-27-28-30(18)14-8-10-15(11-9-14)32-20(22)23/h3-11,20H,1,12-13H2,2H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole?
1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole has a molecular weight of 471.49 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole is sourced from PubChem (CID 55989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).