4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

C13H13F3N4O2S — CID 2804863

IUPAC4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O2S/c1-12(2,3)19-7-17-18-11(19)23-10-5-4-8(13(14,15)16)6-9(10)20(21)22/h4-7H,1-3H3
InChIKeyZHWYOISJUPVKGF-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.11
Rot. Bonds3

About 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole

4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (PubChem CID 2804863) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
PubChem CID2804863
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
SMILESCC(C)(C)n1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13F3N4O2S/c1-12(2,3)19-7-17-18-11(19)23-10-5-4-8(13(14,15)16)6-9(10)20(21)22/h4-7H,1-3H3
InChIKeyZHWYOISJUPVKGF-UHFFFAOYSA-N
XLogP4.11
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(4-methoxyphenyl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyltetrazole
CID 9110423
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
2,3,5,6-tetrafluoro-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 2800843
ethyl 2-[4-methyl-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 17420991
4-ethyl-3-(2-methylfuran-3-yl)-5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole
CID 24567112
4-[3,5-bis(trifluoromethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazole
CID 2797675
4-(4-ethylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1,2,4-triazole
CID 126104003
N-(4-tert-butylphenyl)-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 60559724
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
5-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1-(oxolan-2-ylmethyl)tetrazole
CID 24508487
(4-tert-butyl-2-methylphenyl) 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 18209008
4-[2-(difluoromethyl)-4-ethylphenyl]-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 142249473

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole (CID 2804863) is 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is CC(C)(C)n1cnnc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
The InChIKey is ZHWYOISJUPVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-12(2,3)19-7-17-18-11(19)23-10-5-4-8(13(14,15)16)6-9(10)20(21)22/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole?
4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole has a molecular weight of 346.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 2804863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).