3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline

C12H10ClN5O — CID 107718000

IUPAC3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline
SMILESCc1cc(Oc2c(N)cccc2Cl)n2ncnc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-5-10(18-12(17-7)15-6-16-18)19-11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3
InChIKeyJCBGVPHKSRTNTF-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.46
Rot. Bonds2

About 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline

3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline (PubChem CID 107718000) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline.

Molecular Properties

Compound Name3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline
PubChem CID107718000
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline
SMILESCc1cc(Oc2c(N)cccc2Cl)n2ncnc2n1
InChIInChI=1S/C12H10ClN5O/c1-7-5-10(18-12(17-7)15-6-16-18)19-11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3
InChIKeyJCBGVPHKSRTNTF-UHFFFAOYSA-N
XLogP2.46
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline?
The IUPAC name of 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline (CID 107718000) is 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline.
What is the SMILES notation for 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline?
The canonical SMILES for 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline is Cc1cc(Oc2c(N)cccc2Cl)n2ncnc2n1.
What is the InChIKey of 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline?
The InChIKey is JCBGVPHKSRTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c1-7-5-10(18-12(17-7)15-6-16-18)19-11-8(13)3-2-4-9(11)14/h2-6H,14H2,1H3.
What are the key properties of 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline?
3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline has a molecular weight of 275.70 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]aniline is sourced from PubChem (CID 107718000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).