5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid

C14H18N4O3 — CID 82199292

IUPAC5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
SMILESCCCCc1c(CN)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H18N4O3/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-13(19)10(7-9)14(20)21/h5-7,19H,2-4,8,15H2,1H3,(H,20,21)
InChIKeyVZCGVOOCTKJEQB-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.47
Rot. Bonds6

About 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid

5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 82199292) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
PubChem CID82199292
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
SMILESCCCCc1c(CN)nnn1-c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H18N4O3/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-13(19)10(7-9)14(20)21/h5-7,19H,2-4,8,15H2,1H3,(H,20,21)
InChIKeyVZCGVOOCTKJEQB-UHFFFAOYSA-N
XLogP1.47
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-1-(3-carboxy-4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201048
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
[5-butyl-1-(4-piperidin-1-ylphenyl)triazol-4-yl]methanamine
CID 94939043
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
5-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199310
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
ethyl 4-[4-(aminomethyl)-5-propyltriazol-1-yl]benzoate
CID 82195040
5-[4-(aminomethyl)-5-propan-2-yltriazol-1-yl]-2-chlorobenzoic acid
CID 82197856

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid (CID 82199292) is 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid is CCCCc1c(CN)nnn1-c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is VZCGVOOCTKJEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-13(19)10(7-9)14(20)21/h5-7,19H,2-4,8,15H2,1H3,(H,20,21).
What are the key properties of 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid?
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 82199292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).