3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

C13H13ClF3N5O2S — CID 133369617

IUPAC3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C13H13ClF3N5O2S/c1-12(2,3)10-19-20-11(21(10)18)25-9-5-7(14)6(13(15,16)17)4-8(9)22(23)24/h4-5H,18H2,1-3H3
InChIKeyGYYOSLJFTFXOCY-UHFFFAOYSA-N
MW395.79 g/mol
LogP4.02
Rot. Bonds3

About 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine

3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369617) has the molecular formula C13H13ClF3N5O2S and a molecular weight of 395.79 g/mol. Its IUPAC name is 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369617
Molecular FormulaC13H13ClF3N5O2S
Molecular Weight395.79 g/mol
Exact Mass395.04
IUPAC Name3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C13H13ClF3N5O2S/c1-12(2,3)10-19-20-11(21(10)18)25-9-5-7(14)6(13(15,16)17)4-8(9)22(23)24/h4-5H,18H2,1-3H3
InChIKeyGYYOSLJFTFXOCY-UHFFFAOYSA-N
XLogP4.02
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369661
3-tert-butyl-5-(2-chloro-4-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
CID 133369659
3-(5-methyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 133369478
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 35975991
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369651
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
3-tert-butyl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420653
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
2-(2-bromophenyl)-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,3,4-oxadiazole
CID 92695252
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)propanamide
CID 51875504

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine (CID 133369617) is 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is GYYOSLJFTFXOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2S/c1-12(2,3)10-19-20-11(21(10)18)25-9-5-7(14)6(13(15,16)17)4-8(9)22(23)24/h4-5H,18H2,1-3H3.
What are the key properties of 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 395.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).