3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C11H10F3N5O3S — CID 86997430

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C(F)(F)F)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-23-10-17-16-9(18(10)15)11(12,13)14/h2-4H,5,15H2,1H3
InChIKeyRZLVCLHZAKXWDH-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.22
Rot. Bonds5

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 86997430) has the molecular formula C11H10F3N5O3S and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID86997430
Molecular FormulaC11H10F3N5O3S
Molecular Weight349.29 g/mol
Exact Mass349.05
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nnc(C(F)(F)F)n2N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-23-10-17-16-9(18(10)15)11(12,13)14/h2-4H,5,15H2,1H3
InChIKeyRZLVCLHZAKXWDH-UHFFFAOYSA-N
XLogP2.22
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

CID 692001
CID 692001
CID 799675
CID 799675
CID 799698
CID 799698
CID 799689
CID 799689
CID 2062299
CID 2062299
CID 1203077
CID 1203077
CID 799682
CID 799682
CID 827898
CID 827898
CID 1728164
CID 1728164
CID 43342246
CID 43342246
CID 799711
CID 799711
CID 2894290
CID 2894290

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 86997430) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is COc1ccc(CSc2nnc(C(F)(F)F)n2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is RZLVCLHZAKXWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3S/c1-22-8-3-2-6(4-7(8)19(20)21)5-23-10-17-16-9(18(10)15)11(12,13)14/h2-4H,5,15H2,1H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 349.29 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 86997430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).