5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one

C20H21ClN4O2 — CID 71158013

IUPAC5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(C3CCC3)c2=O)cc1
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-8-6-14(7-9-16)24-19(17-10-11-22-12-18(17)21)23-25(20(24)26)15-4-3-5-15/h6-13,15H,3-5H2,1-2H3
InChIKeyLJVDOLOHSZDPPG-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.26
Rot. Bonds5

About 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one

5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one (PubChem CID 71158013) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one
PubChem CID71158013
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Name5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one
SMILESCC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(C3CCC3)c2=O)cc1
InChIInChI=1S/C20H21ClN4O2/c1-13(2)27-16-8-6-14(7-9-16)24-19(17-10-11-22-12-18(17)21)23-25(20(24)26)15-4-3-5-15/h6-13,15H,3-5H2,1-2H3
InChIKeyLJVDOLOHSZDPPG-UHFFFAOYSA-N
XLogP4.26
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one (CID 71158013) is 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one is CC(C)Oc1ccc(-n2c(-c3ccncc3Cl)nn(C3CCC3)c2=O)cc1.
What is the InChIKey of 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one?
The InChIKey is LJVDOLOHSZDPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-13(2)27-16-8-6-14(7-9-16)24-19(17-10-11-22-12-18(17)21)23-25(20(24)26)15-4-3-5-15/h6-13,15H,3-5H2,1-2H3.
What are the key properties of 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one?
5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one has a molecular weight of 384.87 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-pyridinyl)-2-cyclobutyl-4-(4-propan-2-yloxyphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71158013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).