2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C24H30N8O2 — CID 71295702

IUPAC2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILES[N-]=[N+]=NCCCCCCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C24H30N8O2/c25-28-26-13-3-1-2-4-14-32-24(34)31(19-27-32)22-7-5-20(6-8-22)29-15-17-30(18-16-29)21-9-11-23(33)12-10-21/h5-12,19,33H,1-4,13-18H2
InChIKeyGFZUNLFAFCTVHO-UHFFFAOYSA-N
MW462.56 g/mol
LogP3.94
Rot. Bonds10

About 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 71295702) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID71295702
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILES[N-]=[N+]=NCCCCCCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
InChIInChI=1S/C24H30N8O2/c25-28-26-13-3-1-2-4-14-32-24(34)31(19-27-32)22-7-5-20(6-8-22)29-15-17-30(18-16-29)21-9-11-23(33)12-10-21/h5-12,19,33H,1-4,13-18H2
InChIKeyGFZUNLFAFCTVHO-UHFFFAOYSA-N
XLogP3.94
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 71295702) is 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is [N-]=[N+]=NCCCCCCn1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is GFZUNLFAFCTVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c25-28-26-13-3-1-2-4-14-32-24(34)31(19-27-32)22-7-5-20(6-8-22)29-15-17-30(18-16-29)21-9-11-23(33)12-10-21/h5-12,19,33H,1-4,13-18H2.
What are the key properties of 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 462.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azidohexyl)-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71295702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).