1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid

C20H21N5O4 — CID 118622304

IUPAC1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)O)nn2)c(=O)c1
InChIInChI=1S/C20H21N5O4/c26-18(12-15-6-2-1-3-7-15)21-16-8-11-24(19(27)13-16)9-4-5-10-25-14-17(20(28)29)22-23-25/h1-3,6-8,11,13-14H,4-5,9-10,12H2,(H,21,26)(H,28,29)
InChIKeyFYLKEBWIJCXCDJ-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.80
Rot. Bonds9

About 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid

1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid (PubChem CID 118622304) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
PubChem CID118622304
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
SMILESO=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)O)nn2)c(=O)c1
InChIInChI=1S/C20H21N5O4/c26-18(12-15-6-2-1-3-7-15)21-16-8-11-24(19(27)13-16)9-4-5-10-25-14-17(20(28)29)22-23-25/h1-3,6-8,11,13-14H,4-5,9-10,12H2,(H,21,26)(H,28,29)
InChIKeyFYLKEBWIJCXCDJ-UHFFFAOYSA-N
XLogP1.80
TPSA119.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
CID 118622617
N-[(4-bromo-2-pyridinyl)methyl]-1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118622606
N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-[4-[4-[[2-(1-ethylpiperidin-4-yl)acetyl]amino]-2-oxo-1-pyridinyl]butyl]triazole-4-carboxamide
CID 118638801
(Z)-2-amino-3-[amino-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]amino]-N-(cyclohexylmethyl)prop-2-enamide
CID 144993150
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
CID 103236120
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid (CID 118622304) is 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid is O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)O)nn2)c(=O)c1.
What is the InChIKey of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid?
The InChIKey is FYLKEBWIJCXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-18(12-15-6-2-1-3-7-15)21-16-8-11-24(19(27)13-16)9-4-5-10-25-14-17(20(28)29)22-23-25/h1-3,6-8,11,13-14H,4-5,9-10,12H2,(H,21,26)(H,28,29).
What are the key properties of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid?
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 118622304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).