4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid

C17H17N5O2 — CID 162671634

IUPAC4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCC(C)Nc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C17H17N5O2/c1-11(2)19-16-8-7-14(9-18-16)22-10-15(20-21-22)12-3-5-13(6-4-12)17(23)24/h3-11H,1-2H3,(H,18,19)(H,23,24)
InChIKeyKZDQNQBFLJJXJW-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.85
Rot. Bonds5

About 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162671634) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162671634
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCC(C)Nc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1
InChIInChI=1S/C17H17N5O2/c1-11(2)19-16-8-7-14(9-18-16)22-10-15(20-21-22)12-3-5-13(6-4-12)17(23)24/h3-11H,1-2H3,(H,18,19)(H,23,24)
InChIKeyKZDQNQBFLJJXJW-UHFFFAOYSA-N
XLogP2.85
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162671634) is 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid is CC(C)Nc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)cn1.
What is the InChIKey of 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is KZDQNQBFLJJXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-11(2)19-16-8-7-14(9-18-16)22-10-15(20-21-22)12-3-5-13(6-4-12)17(23)24/h3-11H,1-2H3,(H,18,19)(H,23,24).
What are the key properties of 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162671634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).