1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

C16H19N5O3 — CID 122015624

IUPAC1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCc2ncn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H19N5O3/c22-15(23)12-5-4-8-20(10-12)16(24)17-9-14-18-11-21(19-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,17,24)(H,22,23)
InChIKeyQUOYYQDNSUBGRR-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.27
Rot. Bonds4

About 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid

1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122015624) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122015624
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)NCc2ncn(-c3ccccc3)n2)C1
InChIInChI=1S/C16H19N5O3/c22-15(23)12-5-4-8-20(10-12)16(24)17-9-14-18-11-21(19-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,17,24)(H,22,23)
InChIKeyQUOYYQDNSUBGRR-UHFFFAOYSA-N
XLogP1.27
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(benzimidazol-1-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001859
1-[[1-(2-phenylethyl)imidazol-2-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122005629
1-(1,3-thiazol-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 54962570
(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
(3R)-1-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81120963
1-(2-pyridin-2-ylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43318489
1-[[1-(3-phenylpropyl)imidazol-2-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122005640
(3S)-1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81125435
(3S)-1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104591978
1-(2-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104592009
(3S)-1-[(6-methoxy-3-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 81119248
(3S)-1-(4-ethoxy-1-phenylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 99638837

Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid (CID 122015624) is 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)NCc2ncn(-c3ccccc3)n2)C1.
What is the InChIKey of 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is QUOYYQDNSUBGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-15(23)12-5-4-8-20(10-12)16(24)17-9-14-18-11-21(19-14)13-6-2-1-3-7-13/h1-3,6-7,11-12H,4-5,8-10H2,(H,17,24)(H,22,23).
What are the key properties of 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid?
1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122015624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).