1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine

C11H13ClN4 — CID 43671186

IUPAC1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-7(13)11-8(2)16(15-14-11)10-5-3-4-9(12)6-10/h3-7H,13H2,1-2H3
InChIKeyOEKJVWTZWTVYKI-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.25
Rot. Bonds2

About 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine

1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine (PubChem CID 43671186) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
PubChem CID43671186
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(C(C)N)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-7(13)11-8(2)16(15-14-11)10-5-3-4-9(12)6-10/h3-7H,13H2,1-2H3
InChIKeyOEKJVWTZWTVYKI-UHFFFAOYSA-N
XLogP2.25
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine (CID 43671186) is 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine is Cc1c(C(C)N)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine?
The InChIKey is OEKJVWTZWTVYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7(13)11-8(2)16(15-14-11)10-5-3-4-9(12)6-10/h3-7H,13H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine?
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine has a molecular weight of 236.71 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine is sourced from PubChem (CID 43671186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).