2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

C18H16FN5O — CID 122540288

IUPAC2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESCC1(CNc2cc(-c3ccc(C#N)c(F)c3)n3ncnc3c2)COC1
InChIInChI=1S/C18H16FN5O/c1-18(9-25-10-18)8-21-14-5-16(24-17(6-14)22-11-23-24)12-2-3-13(7-20)15(19)4-12/h2-6,11,21H,8-10H2,1H3
InChIKeyRXMYAFFQPTUGQU-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.86
Rot. Bonds4

About 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (PubChem CID 122540288) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
PubChem CID122540288
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESCC1(CNc2cc(-c3ccc(C#N)c(F)c3)n3ncnc3c2)COC1
InChIInChI=1S/C18H16FN5O/c1-18(9-25-10-18)8-21-14-5-16(24-17(6-14)22-11-23-24)12-2-3-13(7-20)15(19)4-12/h2-6,11,21H,8-10H2,1H3
InChIKeyRXMYAFFQPTUGQU-UHFFFAOYSA-N
XLogP2.86
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (CID 122540288) is 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is CC1(CNc2cc(-c3ccc(C#N)c(F)c3)n3ncnc3c2)COC1.
What is the InChIKey of 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The InChIKey is RXMYAFFQPTUGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-18(9-25-10-18)8-21-14-5-16(24-17(6-14)22-11-23-24)12-2-3-13(7-20)15(19)4-12/h2-6,11,21H,8-10H2,1H3.
What are the key properties of 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile has a molecular weight of 337.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[7-[(3-methyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 122540288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).