3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid

C21H25N5O2 — CID 168970098

IUPAC3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid
SMILESCCCC(CCC)(Nc1cccc(C(=O)O)c1)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c1-3-10-21(11-4-2,24-17-7-5-6-16(14-17)19(27)28)20-23-18(25-26-20)15-8-12-22-13-9-15/h5-9,12-14,24H,3-4,10-11H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyLWVYYTAIPIFPRJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.47
Rot. Bonds9

About 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid

3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid (PubChem CID 168970098) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid
PubChem CID168970098
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid
SMILESCCCC(CCC)(Nc1cccc(C(=O)O)c1)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C21H25N5O2/c1-3-10-21(11-4-2,24-17-7-5-6-16(14-17)19(27)28)20-23-18(25-26-20)15-8-12-22-13-9-15/h5-9,12-14,24H,3-4,10-11H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyLWVYYTAIPIFPRJ-UHFFFAOYSA-N
XLogP4.47
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid with MolForge

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Related Compounds

3-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]benzoic acid
CID 56767951
1-[3-[[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-4-yl]amino]phenyl]ethanone
CID 168970114
N-[(1R)-1-[3-[6-[2-[2-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydroinden-5-yl]piperazin-1-yl]-4-oxobutoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[[1-iodo-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-3-yl]amino]benzamide
CID 170002972
3-[6-(3-acetamidophenyl)pyrazin-2-yl]benzoic acid
CID 126473086
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579089
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
N-(1-pyridin-4-ylcyclopropyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579255
N-[(2-methyl-3-pyridinyl)methyl]-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 166579476
2-(2-pyridin-4-ylpyrimidin-4-yl)pyridine-4-carboxylic acid
CID 56861601
3-(pyridine-4-carbonyl)benzoic acid
CID 82115219
3-(2-bromobutanoylamino)benzoic acid
CID 62854835

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid?
The IUPAC name of 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid (CID 168970098) is 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid.
What is the SMILES notation for 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid?
The canonical SMILES for 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid is CCCC(CCC)(Nc1cccc(C(=O)O)c1)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid?
The InChIKey is LWVYYTAIPIFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-10-21(11-4-2,24-17-7-5-6-16(14-17)19(27)28)20-23-18(25-26-20)15-8-12-22-13-9-15/h5-9,12-14,24H,3-4,10-11H2,1-2H3,(H,27,28)(H,23,25,26).
What are the key properties of 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid?
3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)heptan-4-ylamino]benzoic acid is sourced from PubChem (CID 168970098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).