2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one

C20H19N5O3 — CID 138524585

IUPAC2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
SMILESCC(C)n1cnnc1-c1cccc(Nc2cccc3oc(CO)cc(=O)c23)n1
InChIInChI=1S/C20H19N5O3/c1-12(2)25-11-21-24-20(25)15-6-4-8-18(23-15)22-14-5-3-7-17-19(14)16(27)9-13(10-26)28-17/h3-9,11-12,26H,10H2,1-2H3,(H,22,23)
InChIKeyBFNBYJMJJOHCCI-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.26
Rot. Bonds5

About 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one

2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one (PubChem CID 138524585) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
PubChem CID138524585
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one
SMILESCC(C)n1cnnc1-c1cccc(Nc2cccc3oc(CO)cc(=O)c23)n1
InChIInChI=1S/C20H19N5O3/c1-12(2)25-11-21-24-20(25)15-6-4-8-18(23-15)22-14-5-3-7-17-19(14)16(27)9-13(10-26)28-17/h3-9,11-12,26H,10H2,1-2H3,(H,22,23)
InChIKeyBFNBYJMJJOHCCI-UHFFFAOYSA-N
XLogP3.26
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one (CID 138524585) is 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one is CC(C)n1cnnc1-c1cccc(Nc2cccc3oc(CO)cc(=O)c23)n1.
What is the InChIKey of 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
The InChIKey is BFNBYJMJJOHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-12(2)25-11-21-24-20(25)15-6-4-8-18(23-15)22-14-5-3-7-17-19(14)16(27)9-13(10-26)28-17/h3-9,11-12,26H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one?
2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one has a molecular weight of 377.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]chromen-4-one is sourced from PubChem (CID 138524585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).