5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid

C14H16N4O4 — CID 82195501

IUPAC5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)c1c(CN)nnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H16N4O4/c1-7(2)12-11(6-15)16-17-18(12)10-4-8(13(19)20)3-9(5-10)14(21)22/h3-5,7H,6,15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXNPOAHNQOKDXJY-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.25
Rot. Bonds5

About 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid

5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 82195501) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID82195501
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)c1c(CN)nnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H16N4O4/c1-7(2)12-11(6-15)16-17-18(12)10-4-8(13(19)20)3-9(5-10)14(21)22/h3-5,7H,6,15H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyXNPOAHNQOKDXJY-UHFFFAOYSA-N
XLogP1.25
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid (CID 82195501) is 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid is CC(C)c1c(CN)nnn1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XNPOAHNQOKDXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-7(2)12-11(6-15)16-17-18(12)10-4-8(13(19)20)3-9(5-10)14(21)22/h3-5,7H,6,15H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 82195501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).