N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine

C18H20FN5O3 — CID 171799285

IUPACN-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine
SMILESCOc1cc(-c2ncnn2-c2ccc(NCC(OC)OC)nc2)ccc1F
InChIInChI=1S/C18H20FN5O3/c1-25-15-8-12(4-6-14(15)19)18-22-11-23-24(18)13-5-7-16(20-9-13)21-10-17(26-2)27-3/h4-9,11,17H,10H2,1-3H3,(H,20,21)
InChIKeyPVYOOEFIRKXVHL-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.51
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine

N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine (PubChem CID 171799285) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine
PubChem CID171799285
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC NameN-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine
SMILESCOc1cc(-c2ncnn2-c2ccc(NCC(OC)OC)nc2)ccc1F
InChIInChI=1S/C18H20FN5O3/c1-25-15-8-12(4-6-14(15)19)18-22-11-23-24(18)13-5-7-16(20-9-13)21-10-17(26-2)27-3/h4-9,11,17H,10H2,1-3H3,(H,20,21)
InChIKeyPVYOOEFIRKXVHL-UHFFFAOYSA-N
XLogP2.51
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine (CID 171799285) is N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine is COc1cc(-c2ncnn2-c2ccc(NCC(OC)OC)nc2)ccc1F.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine?
The InChIKey is PVYOOEFIRKXVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-25-15-8-12(4-6-14(15)19)18-22-11-23-24(18)13-5-7-16(20-9-13)21-10-17(26-2)27-3/h4-9,11,17H,10H2,1-3H3,(H,20,21).
What are the key properties of N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine?
N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine has a molecular weight of 373.39 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-[5-(4-fluoro-3-methoxyphenyl)-1,2,4-triazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 171799285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).