2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide

C20H22ClN5O4 — CID 143580791

IUPAC2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CC(=O)NCCO)c2=O)cc1
InChIInChI=1S/C20H22ClN5O4/c1-13(2)30-15-5-3-14(4-6-15)26-19(16-7-8-22-11-17(16)21)24-25(20(26)29)12-18(28)23-9-10-27/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyODSKDEFETXHWCW-UHFFFAOYSA-N
MW431.88 g/mol
LogP1.65
Rot. Bonds8

About 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 143580791) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID143580791
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CC(=O)NCCO)c2=O)cc1
InChIInChI=1S/C20H22ClN5O4/c1-13(2)30-15-5-3-14(4-6-15)26-19(16-7-8-22-11-17(16)21)24-25(20(26)29)12-18(28)23-9-10-27/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyODSKDEFETXHWCW-UHFFFAOYSA-N
XLogP1.65
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide (CID 143580791) is 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide is CC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(CC(=O)NCCO)c2=O)cc1.
What is the InChIKey of 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is ODSKDEFETXHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-13(2)30-15-5-3-14(4-6-15)26-19(16-7-8-22-11-17(16)21)24-25(20(26)29)12-18(28)23-9-10-27/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 431.88 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-pyridinyl)-5-oxo-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 143580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).