N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine

C14H11F2N5S — CID 10171940

IUPACN-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESFc1ccc(CSc2n[nH]c(Nc3cccnc3)n2)cc1F
InChIInChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-19-13(20-21-14)18-10-2-1-5-17-7-10/h1-7H,8H2,(H2,18,19,20,21)
InChIKeyARJPWOXCGAOYMT-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.51
Rot. Bonds5

About N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine

N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine (PubChem CID 10171940) has the molecular formula C14H11F2N5S and a molecular weight of 319.34 g/mol. Its IUPAC name is N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine
PubChem CID10171940
Molecular FormulaC14H11F2N5S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC NameN-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine
SMILESFc1ccc(CSc2n[nH]c(Nc3cccnc3)n2)cc1F
InChIInChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-19-13(20-21-14)18-10-2-1-5-17-7-10/h1-7H,8H2,(H2,18,19,20,21)
InChIKeyARJPWOXCGAOYMT-UHFFFAOYSA-N
XLogP3.51
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The IUPAC name of N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine (CID 10171940) is N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine is Fc1ccc(CSc2n[nH]c(Nc3cccnc3)n2)cc1F.
What is the InChIKey of N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
The InChIKey is ARJPWOXCGAOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-19-13(20-21-14)18-10-2-1-5-17-7-10/h1-7H,8H2,(H2,18,19,20,21).
What are the key properties of N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine?
N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine has a molecular weight of 319.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 10171940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).