3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

C12H14FN5O2S — CID 133369661

IUPAC3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C12H14FN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(13)6-8(9)18(19)20/h4-6H,14H2,1-3H3
InChIKeyIQNFHRYXYGFISZ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.49
Rot. Bonds3

About 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine

3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (PubChem CID 133369661) has the molecular formula C12H14FN5O2S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
PubChem CID133369661
Molecular FormulaC12H14FN5O2S
Molecular Weight311.34 g/mol
Exact Mass311.09
IUPAC Name3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine
SMILESCC(C)(C)c1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N
InChIInChI=1S/C12H14FN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(13)6-8(9)18(19)20/h4-6H,14H2,1-3H3
InChIKeyIQNFHRYXYGFISZ-UHFFFAOYSA-N
XLogP2.49
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.49
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'}

Analyze 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
3-tert-butyl-5-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369617
3-tert-butyl-5-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]sulfanyl-1,2,4-triazol-4-amine
CID 133369651
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
4-fluoro-1-[(4-fluoro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
CID 13238249
3-(4-chloro-2-nitrophenyl)sulfanyl-5-ethyl-1,2,4-triazol-4-amine
CID 56772720
5-(4-fluoro-2-nitrophenyl)sulfanyl-1-[4-(trifluoromethoxy)phenyl]tetrazole
CID 30646760
4-methyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 2569829
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24564618
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine (CID 133369661) is 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is CC(C)(C)c1nnc(Sc2ccc(F)cc2[N+](=O)[O-])n1N.
What is the InChIKey of 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
The InChIKey is IQNFHRYXYGFISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2S/c1-12(2,3)10-15-16-11(17(10)14)21-9-5-4-7(13)6-8(9)18(19)20/h4-6H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine?
3-tert-butyl-5-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine has a molecular weight of 311.34 g/mol, XLogP of 2.49, 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-(4-fluoro-2-nitrophenyl)sulfanyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 133369661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).