3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

C15H11ClF2N4S — CID 990813

IUPAC3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(F)c(F)cc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H11ClF2N4S/c16-11-7-13(18)12(17)6-10(11)8-23-15-21-20-14(22(15)19)9-4-2-1-3-5-9/h1-7H,8,19H2
InChIKeyVBBQIMGYMNWJGK-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.88
Rot. Bonds4

About 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 990813) has the molecular formula C15H11ClF2N4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID990813
Molecular FormulaC15H11ClF2N4S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cc(F)c(F)cc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C15H11ClF2N4S/c16-11-7-13(18)12(17)6-10(11)8-23-15-21-20-14(22(15)19)9-4-2-1-3-5-9/h1-7H,8,19H2
InChIKeyVBBQIMGYMNWJGK-UHFFFAOYSA-N
XLogP3.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 990813) is 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is Nn1c(SCc2cc(F)c(F)cc2Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is VBBQIMGYMNWJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4S/c16-11-7-13(18)12(17)6-10(11)8-23-15-21-20-14(22(15)19)9-4-2-1-3-5-9/h1-7H,8,19H2.
What are the key properties of 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 352.80 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 990813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).