5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid

C12H21N5O2 — CID 82891911

IUPAC5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCN1CCN(C)CC1
InChIInChI=1S/C12H21N5O2/c1-3-10-11(12(18)19)13-14-17(10)9-8-16-6-4-15(2)5-7-16/h3-9H2,1-2H3,(H,18,19)
InChIKeyIWUYVYFGWCPNHT-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.21
Rot. Bonds5

About 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid

5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 82891911) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID82891911
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCN1CCN(C)CC1
InChIInChI=1S/C12H21N5O2/c1-3-10-11(12(18)19)13-14-17(10)9-8-16-6-4-15(2)5-7-16/h3-9H2,1-2H3,(H,18,19)
InChIKeyIWUYVYFGWCPNHT-UHFFFAOYSA-N
XLogP-0.21
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(difluoromethyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 102644545
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-[4-(diethylamino)-4-oxobutyl]-5-ethyltriazole-4-carboxylic acid
CID 62060449
5-(2-aminoethyl)-1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 103119231
5-methyl-1-(2-piperidin-1-ylethyl)triazole-4-carboxylic acid
CID 62054566
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
5-ethyl-1-hydroxytriazole-4-carboxylic acid
CID 66632331
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid (CID 82891911) is 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCN1CCN(C)CC1.
What is the InChIKey of 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is IWUYVYFGWCPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-3-10-11(12(18)19)13-14-17(10)9-8-16-6-4-15(2)5-7-16/h3-9H2,1-2H3,(H,18,19).
What are the key properties of 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid?
5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82891911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).