5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid

C14H17N5O3 — CID 123409970

IUPAC5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H17N5O3/c20-12(4-1-5-13(21)22)16-8-6-11-17-14(19-18-11)10-3-2-7-15-9-10/h2-3,7,9H,1,4-6,8H2,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyBTHOCJRNEUVIIH-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.78
Rot. Bonds8

About 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid

5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid (PubChem CID 123409970) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
PubChem CID123409970
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCc1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C14H17N5O3/c20-12(4-1-5-13(21)22)16-8-6-11-17-14(19-18-11)10-3-2-7-15-9-10/h2-3,7,9H,1,4-6,8H2,(H,16,20)(H,21,22)(H,17,18,19)
InChIKeyBTHOCJRNEUVIIH-UHFFFAOYSA-N
XLogP0.78
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxazinan-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983881
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983110
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]furan-2-carboxamide
CID 126468371
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 91790598
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
4-(3-phenyl-1H-1,2,4-triazol-5-yl)butanoic acid
CID 61352792
3-pyrazol-1-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 50949722
3-[5-(2-bromoethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 123335634
trans-(1S,2S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99789608
2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586
3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 75485072
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72928307

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid (CID 123409970) is 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid is O=C(O)CCCC(=O)NCCc1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
The InChIKey is BTHOCJRNEUVIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c20-12(4-1-5-13(21)22)16-8-6-11-17-14(19-18-11)10-3-2-7-15-9-10/h2-3,7,9H,1,4-6,8H2,(H,16,20)(H,21,22)(H,17,18,19).
What are the key properties of 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid?
5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid has a molecular weight of 303.32 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 123409970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).