2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

C13H14N4O2 — CID 107045044

IUPAC2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCn1cc(CN2Cc3ccc(C(=O)O)cc3C2)nn1
InChIInChI=1S/C13H14N4O2/c1-16-7-12(14-15-16)8-17-5-10-3-2-9(13(18)19)4-11(10)6-17/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyUYKQKZRKHPIEFR-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.03
Rot. Bonds3

About 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 107045044) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID107045044
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCn1cc(CN2Cc3ccc(C(=O)O)cc3C2)nn1
InChIInChI=1S/C13H14N4O2/c1-16-7-12(14-15-16)8-17-5-10-3-2-9(13(18)19)4-11(10)6-17/h2-4,7H,5-6,8H2,1H3,(H,18,19)
InChIKeyUYKQKZRKHPIEFR-UHFFFAOYSA-N
XLogP1.03
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methyl-1H-1,2,3-triazol-5-yl)benzoic acid
CID 59355010
2-[4-[(5-Butyltriazol-1-yl)methyl]phenyl]benzoic acid
CID 14987330
3,5-Bis(1-methyltriazol-4-yl)benzoic acid
CID 170855649
4-[1-(2-Fluoroethyl)triazol-4-yl]benzoic acid
CID 68778763
4-[1-(1-Fluoro-2-methylpropan-2-yl)triazol-4-yl]benzoic acid
CID 155192485
4-[1-(2-Fluoro-2-methylpropyl)triazol-4-yl]benzoic acid
CID 155193092
2-Fluoro-4-(1-methyltriazol-4-yl)benzoic acid
CID 156523268
3-Fluoro-4-(1-methyltriazol-4-yl)benzoic acid
CID 172531977
4-[[1-(2-Fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
Dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate
CID 162405861
4-[[5-(3-Methylphenyl)triazol-1-yl]methyl]benzoic acid
CID 162409034
4-(3-Methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
CID 107333295

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 107045044) is 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is Cn1cc(CN2Cc3ccc(C(=O)O)cc3C2)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is UYKQKZRKHPIEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16-7-12(14-15-16)8-17-5-10-3-2-9(13(18)19)4-11(10)6-17/h2-4,7H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 107045044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).