4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

C16H13F3N4O3S — CID 24567112

IUPAC4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C16H13F3N4O3S/c1-3-22-14(11-6-7-26-9(11)2)20-21-15(22)27-13-5-4-10(16(17,18)19)8-12(13)23(24)25/h4-8H,3H2,1-2H3
InChIKeyKFIUZSUVKKNHFX-UHFFFAOYSA-N
MW398.37 g/mol
LogP4.94
Rot. Bonds5

About 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (PubChem CID 24567112) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
PubChem CID24567112
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C16H13F3N4O3S/c1-3-22-14(11-6-7-26-9(11)2)20-21-15(22)27-13-5-4-10(16(17,18)19)8-12(13)23(24)25/h4-8H,3H2,1-2H3
InChIKeyKFIUZSUVKKNHFX-UHFFFAOYSA-N
XLogP4.94
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N,N-diethyl-4-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitrobenzenesulfonamide
CID 24567116
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 2804863
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzonitrile
CID 133374468
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 2797675
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
3-(2-methylfuran-3-yl)-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133443770
1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
(2S)-N-(3,4-difluorophenyl)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8945293
N-[4-[4-ethyl-5-(4-formyl-2-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
CID 8714507

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (CID 24567112) is 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is CCn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nnc1-c1ccoc1C.
What is the InChIKey of 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The InChIKey is KFIUZSUVKKNHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-3-22-14(11-6-7-26-9(11)2)20-21-15(22)27-13-5-4-10(16(17,18)19)8-12(13)23(24)25/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole has a molecular weight of 398.37 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 24567112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).