2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline

C11H13FN4S — CID 43524895

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
SMILESCc1nnc(CSc2ccc(F)cc2N)n1C
InChIInChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)6-17-10-4-3-8(12)5-9(10)13/h3-5H,6,13H2,1-2H3
InChIKeyNBCPTVXXTVETRC-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.14
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43524895) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID43524895
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline
SMILESCc1nnc(CSc2ccc(F)cc2N)n1C
InChIInChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)6-17-10-4-3-8(12)5-9(10)13/h3-5H,6,13H2,1-2H3
InChIKeyNBCPTVXXTVETRC-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline (CID 43524895) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline is Cc1nnc(CSc2ccc(F)cc2N)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is NBCPTVXXTVETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7-14-15-11(16(7)2)6-17-10-4-3-8(12)5-9(10)13/h3-5H,6,13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 252.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43524895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).