2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one

C22H27N5O2 — CID 136697439

IUPAC2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
SMILESCC[C@H](C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29)/t16-/m0/s1
InChIKeyGQNFCQJGGZWGNK-INIZCTEOSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds5

About 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one

2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one (PubChem CID 136697439) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
PubChem CID136697439
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one
SMILESCC[C@H](C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29)/t16-/m0/s1
InChIKeyGQNFCQJGGZWGNK-INIZCTEOSA-N
XLogP3.24
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one (CID 136697439) is 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one is CC[C@H](C)n1nc(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)[nH]c1=O.
What is the InChIKey of 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
The InChIKey is GQNFCQJGGZWGNK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-16(2)27-22(29)23-21(24-27)17-4-6-18(7-5-17)25-12-14-26(15-13-25)19-8-10-20(28)11-9-19/h4-11,16,28H,3,12-15H2,1-2H3,(H,23,24,29)/t16-/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one?
2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one has a molecular weight of 393.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-5-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136697439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).