4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid

C21H27N5O3 — CID 131910909

IUPAC4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid
SMILESNC(=O)Cc1nc(C2CCN(C3CCCC3)CC2)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H27N5O3/c22-18(27)13-19-23-20(14-9-11-25(12-10-14)16-3-1-2-4-16)26(24-19)17-7-5-15(6-8-17)21(28)29/h5-8,14,16H,1-4,9-13H2,(H2,22,27)(H,28,29)
InChIKeyROEAMRLHMKIGGZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.12
Rot. Bonds6

About 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid

4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 131910909) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID131910909
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid
SMILESNC(=O)Cc1nc(C2CCN(C3CCCC3)CC2)n(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H27N5O3/c22-18(27)13-19-23-20(14-9-11-25(12-10-14)16-3-1-2-4-16)26(24-19)17-7-5-15(6-8-17)21(28)29/h5-8,14,16H,1-4,9-13H2,(H2,22,27)(H,28,29)
InChIKeyROEAMRLHMKIGGZ-UHFFFAOYSA-N
XLogP2.12
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid with MolForge

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Related Compounds

2-[5-[(1S,3S,4S)-4-amino-3-methoxycyclohexyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155498067
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1,2,4-triazol-3-yl]acetamide
CID 146039708
2-[1-(3-methyl-4-pyridinyl)-5-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 146038994
4-[4-(aminomethyl)-5-cyclohexyltriazol-1-yl]benzoic acid
CID 82200012
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CID 167918172
2-[5-[1-(oxan-4-yl)piperidin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
CID 157014047
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
2-[1-cyclohexyl-5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97269576
2-[1-cyclohexyl-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97269577
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid (CID 131910909) is 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid is NC(=O)Cc1nc(C2CCN(C3CCCC3)CC2)n(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is ROEAMRLHMKIGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c22-18(27)13-19-23-20(14-9-11-25(12-10-14)16-3-1-2-4-16)26(24-19)17-7-5-15(6-8-17)21(28)29/h5-8,14,16H,1-4,9-13H2,(H2,22,27)(H,28,29).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid?
4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-5-(1-cyclopentylpiperidin-4-yl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 131910909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).