3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

C13H14F2N4O4S — CID 17409066

IUPAC3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C)n2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C13H14F2N4O4S/c1-7-16-17-13(18(7)2)24-6-8-4-10(22-3)11(23-12(14)15)5-9(8)19(20)21/h4-5,12H,6H2,1-3H3
InChIKeyMPUNNFHEGYZXJR-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.93
Rot. Bonds7

About 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole

3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 17409066) has the molecular formula C13H14F2N4O4S and a molecular weight of 360.34 g/mol. Its IUPAC name is 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID17409066
Molecular FormulaC13H14F2N4O4S
Molecular Weight360.34 g/mol
Exact Mass360.07
IUPAC Name3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
SMILESCOc1cc(CSc2nnc(C)n2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C13H14F2N4O4S/c1-7-16-17-13(18(7)2)24-6-8-4-10(22-3)11(23-12(14)15)5-9(8)19(20)21/h4-5,12H,6H2,1-3H3
InChIKeyMPUNNFHEGYZXJR-UHFFFAOYSA-N
XLogP2.93
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17498848
5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47293778
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 63482048
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-ethyl-2-nitroaniline
CID 63485897
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
(2S)-1-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-2-methyl-2,3-dihydroindole
CID 34598561
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315579
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55936593

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole (CID 17409066) is 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is COc1cc(CSc2nnc(C)n2C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is MPUNNFHEGYZXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O4S/c1-7-16-17-13(18(7)2)24-6-8-4-10(22-3)11(23-12(14)15)5-9(8)19(20)21/h4-5,12H,6H2,1-3H3.
What are the key properties of 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole?
3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 360.34 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylsulfanyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 17409066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).