3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid

C13H15N3O3 — CID 82197303

IUPAC3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
SMILESCC(C)c1c(CO)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-8(2)12-11(7-17)14-15-16(12)10-5-3-4-9(6-10)13(18)19/h3-6,8,17H,7H2,1-2H3,(H,18,19)
InChIKeyYEROPFBDVXJCPA-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.58
Rot. Bonds4

About 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid

3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid (PubChem CID 82197303) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
PubChem CID82197303
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid
SMILESCC(C)c1c(CO)nnn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-8(2)12-11(7-17)14-15-16(12)10-5-3-4-9(6-10)13(18)19/h3-6,8,17H,7H2,1-2H3,(H,18,19)
InChIKeyYEROPFBDVXJCPA-UHFFFAOYSA-N
XLogP1.58
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid (CID 82197303) is 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid is CC(C)c1c(CO)nnn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid?
The InChIKey is YEROPFBDVXJCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)12-11(7-17)14-15-16(12)10-5-3-4-9(6-10)13(18)19/h3-6,8,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid?
3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)-5-propan-2-yltriazol-1-yl]benzoic acid is sourced from PubChem (CID 82197303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).