2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid

C20H21N5O3 — CID 121497701

IUPAC2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid
SMILESCCC(NC(=O)c1ccc(-c2cc(C(=O)O)ccn2)cc1)c1ncnn1CC
InChIInChI=1S/C20H21N5O3/c1-3-16(18-22-12-23-25(18)4-2)24-19(26)14-7-5-13(6-8-14)17-11-15(20(27)28)9-10-21-17/h5-12,16H,3-4H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyPSSKNHFDGQBRCU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.94
Rot. Bonds7

About 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid

2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 121497701) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid
PubChem CID121497701
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid
SMILESCCC(NC(=O)c1ccc(-c2cc(C(=O)O)ccn2)cc1)c1ncnn1CC
InChIInChI=1S/C20H21N5O3/c1-3-16(18-22-12-23-25(18)4-2)24-19(26)14-7-5-13(6-8-14)17-11-15(20(27)28)9-10-21-17/h5-12,16H,3-4H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyPSSKNHFDGQBRCU-UHFFFAOYSA-N
XLogP2.94
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]pyridine-4-carboxylic acid
CID 126428746
3-[4-(ethylamino)pyrimidin-2-yl]-N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 126449545
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2H-triazole-4-carboxamide
CID 125448522
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-methylpyrrole-2-carboxamide
CID 125435535
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-propylpyrazole-3-carboxamide
CID 125446560
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 125440611
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-(pyridine-4-carbonyl)piperidine-4-carboxamide
CID 126446042
2-(azepan-1-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]acetamide
CID 122560853
N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-4,4,4-trifluorobutanamide
CID 91796632
N-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-pyrazol-1-ylacetamide
CID 125437788
(E)-N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
CID 125447530
(E)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-phenylprop-2-enamide
CID 122571400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid (CID 121497701) is 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid is CCC(NC(=O)c1ccc(-c2cc(C(=O)O)ccn2)cc1)c1ncnn1CC.
What is the InChIKey of 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is PSSKNHFDGQBRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-16(18-22-12-23-25(18)4-2)24-19(26)14-7-5-13(6-8-14)17-11-15(20(27)28)9-10-21-17/h5-12,16H,3-4H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid?
2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-ethyl-1,2,4-triazol-3-yl)propylcarbamoyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 121497701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).