2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one

C15H19ClN4O2 — CID 71652840

IUPAC2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(=O)n1CCN1CCOCC1
InChIInChI=1S/C15H19ClN4O2/c1-12-17-20(14-4-2-13(16)3-5-14)15(21)19(12)7-6-18-8-10-22-11-9-18/h2-5H,6-11H2,1H3
InChIKeyQJKYKAVDYIWXDU-UHFFFAOYSA-N
MW322.80 g/mol
LogP1.33
Rot. Bonds4

About 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one

2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one (PubChem CID 71652840) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one
PubChem CID71652840
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Name2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(=O)n1CCN1CCOCC1
InChIInChI=1S/C15H19ClN4O2/c1-12-17-20(14-4-2-13(16)3-5-14)15(21)19(12)7-6-18-8-10-22-11-9-18/h2-5H,6-11H2,1H3
InChIKeyQJKYKAVDYIWXDU-UHFFFAOYSA-N
XLogP1.33
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one (CID 71652840) is 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Cl)cc2)c(=O)n1CCN1CCOCC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one?
The InChIKey is QJKYKAVDYIWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-12-17-20(14-4-2-13(16)3-5-14)15(21)19(12)7-6-18-8-10-22-11-9-18/h2-5H,6-11H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one?
2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one has a molecular weight of 322.80 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71652840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).