5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid

C13H15ClN4O2 — CID 82197856

IUPAC5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
SMILESCC(C)c1c(CN)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClN4O2/c1-7(2)12-11(6-15)16-17-18(12)8-3-4-10(14)9(5-8)13(19)20/h3-5,7H,6,15H2,1-2H3,(H,19,20)
InChIKeyQZOWPFMMPGXCGI-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.20
Rot. Bonds4

About 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid

5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid (PubChem CID 82197856) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
PubChem CID82197856
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
SMILESCC(C)c1c(CN)nnn1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H15ClN4O2/c1-7(2)12-11(6-15)16-17-18(12)8-3-4-10(14)9(5-8)13(19)20/h3-5,7H,6,15H2,1-2H3,(H,19,20)
InChIKeyQZOWPFMMPGXCGI-UHFFFAOYSA-N
XLogP2.20
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid (CID 82197856) is 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid is CC(C)c1c(CN)nnn1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is QZOWPFMMPGXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7(2)12-11(6-15)16-17-18(12)8-3-4-10(14)9(5-8)13(19)20/h3-5,7H,6,15H2,1-2H3,(H,19,20).
What are the key properties of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid?
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 82197856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).