1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

C15H26N4O3 — CID 94942316

IUPAC1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCN(CCC)C(=O)Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C15H26N4O3/c1-5-7-18(8-6-2)13(20)10-19-12(9-11(3)4)14(15(21)22)16-17-19/h11H,5-10H2,1-4H3,(H,21,22)
InChIKeyDYJQAZFTFGCIEV-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.82
Rot. Bonds9

About 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid

1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 94942316) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID94942316
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCN(CCC)C(=O)Cn1nnc(C(=O)O)c1CC(C)C
InChIInChI=1S/C15H26N4O3/c1-5-7-18(8-6-2)13(20)10-19-12(9-11(3)4)14(15(21)22)16-17-19/h11H,5-10H2,1-4H3,(H,21,22)
InChIKeyDYJQAZFTFGCIEV-UHFFFAOYSA-N
XLogP1.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.82
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
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
1-[3-(dimethylamino)propyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645517
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494
1-(2-butoxyethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645500
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645744
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 94942250
ethyl 1-[2-(diethylamino)ethyl]-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108399
1-[(3,4-dichlorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645581
1-(4-butylphenyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82201161

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid (CID 94942316) is 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is CCCN(CCC)C(=O)Cn1nnc(C(=O)O)c1CC(C)C.
What is the InChIKey of 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is DYJQAZFTFGCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-5-7-18(8-6-2)13(20)10-19-12(9-11(3)4)14(15(21)22)16-17-19/h11H,5-10H2,1-4H3,(H,21,22).
What are the key properties of 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid?
1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dipropylamino)-2-oxoethyl]-5-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 94942316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).