3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

C27H33N5O4 — CID 135872166

IUPAC3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4C)CC3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H33N5O4/c1-4-17-36-23-11-9-20(18-24(23)35-3)26-28-27(34)21(29-30-26)10-12-25(33)32-15-13-31(14-16-32)22-8-6-5-7-19(22)2/h5-9,11,18H,4,10,12-17H2,1-3H3,(H,28,30,34)
InChIKeyQOBWFFGCKHRRDJ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.22
Rot. Bonds9

About 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one

3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872166) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135872166
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4C)CC3)c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H33N5O4/c1-4-17-36-23-11-9-20(18-24(23)35-3)26-28-27(34)21(29-30-26)10-12-25(33)32-15-13-31(14-16-32)22-8-6-5-7-19(22)2/h5-9,11,18H,4,10,12-17H2,1-3H3,(H,28,30,34)
InChIKeyQOBWFFGCKHRRDJ-UHFFFAOYSA-N
XLogP3.22
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135872166) is 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4C)CC3)c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QOBWFFGCKHRRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-4-17-36-23-11-9-20(18-24(23)35-3)26-28-27(34)21(29-30-26)10-12-25(33)32-15-13-31(14-16-32)22-8-6-5-7-19(22)2/h5-9,11,18H,4,10,12-17H2,1-3H3,(H,28,30,34).
What are the key properties of 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 491.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propoxyphenyl)-6-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).