N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine

C15H13F2N5O2 — CID 134590025

IUPACN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine
SMILESCOc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)nc1OC
InChIInChI=1S/C15H13F2N5O2/c1-23-12-3-4-13(19-14(12)24-2)20-15-18-8-22(21-15)11-6-9(16)5-10(17)7-11/h3-8H,1-2H3,(H,19,20,21)
InChIKeyXWMJNMIHPFIMTR-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.70
Rot. Bonds5

About N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine

N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine (PubChem CID 134590025) has the molecular formula C15H13F2N5O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine
PubChem CID134590025
Molecular FormulaC15H13F2N5O2
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC NameN-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine
SMILESCOc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)nc1OC
InChIInChI=1S/C15H13F2N5O2/c1-23-12-3-4-13(19-14(12)24-2)20-15-18-8-22(21-15)11-6-9(16)5-10(17)7-11/h3-8H,1-2H3,(H,19,20,21)
InChIKeyXWMJNMIHPFIMTR-UHFFFAOYSA-N
XLogP2.70
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine (CID 134590025) is N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine is COc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)nc1OC.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine?
The InChIKey is XWMJNMIHPFIMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O2/c1-23-12-3-4-13(19-14(12)24-2)20-15-18-8-22(21-15)11-6-9(16)5-10(17)7-11/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine?
N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine has a molecular weight of 333.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-1,2,4-triazol-3-yl]-5,6-dimethoxypyridin-2-amine is sourced from PubChem (CID 134590025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).