1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C12H22N4O2 — CID 102645517

IUPAC1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCCN(C)C
InChIInChI=1S/C12H22N4O2/c1-9(2)8-10-11(12(17)18)13-14-16(10)7-5-6-15(3)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyZSYZNGTZTSOANS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.13
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 102645517) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID102645517
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCC(C)Cc1c(C(=O)O)nnn1CCCN(C)C
InChIInChI=1S/C12H22N4O2/c1-9(2)8-10-11(12(17)18)13-14-16(10)7-5-6-15(3)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyZSYZNGTZTSOANS-UHFFFAOYSA-N
XLogP1.13
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
1-(2-ethoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645594
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94942316
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-[2-(1-methylimidazol-2-yl)ethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645533
1-[3-(cyclopropylamino)-3-oxopropyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645623
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
1-[3-(dimethylamino)propyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645064
5-(2-methylpropyl)-1-(2-pyridin-3-ylethyl)triazole-4-carboxylic acid
CID 102645727
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
ethyl 1-[3-(dimethylamino)propyl]-5-propyltriazole-4-carboxylate
CID 103106072

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 102645517) is 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CC(C)Cc1c(C(=O)O)nnn1CCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is ZSYZNGTZTSOANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-9(2)8-10-11(12(17)18)13-14-16(10)7-5-6-15(3)4/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102645517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).