2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C35H37Cl3N8O4 — CID 121327005

IUPAC2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4Cl)CC3)cc2)c1=O
InChIInChI=1S/C35H37Cl3N8O4/c1-3-24(2)46-34(47)44(23-41-46)27-7-5-26(6-8-27)42-14-16-43(17-15-42)33-11-9-28(19-32(33)38)48-20-29-21-49-35(50-29,22-45-39-12-13-40-45)30-10-4-25(36)18-31(30)37/h4-13,18-19,23-24,29H,3,14-17,20-22H2,1-2H3/t24?,29-,35-/m1/s1
InChIKeyHWTHXCGJTXMRGV-AJEDKMOLSA-N
MW740.09 g/mol
LogP6.23
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 121327005) has the molecular formula C35H37Cl3N8O4 and a molecular weight of 740.09 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID121327005
Molecular FormulaC35H37Cl3N8O4
Molecular Weight740.09 g/mol
Exact Mass738.20
IUPAC Name2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4Cl)CC3)cc2)c1=O
InChIInChI=1S/C35H37Cl3N8O4/c1-3-24(2)46-34(47)44(23-41-46)27-7-5-26(6-8-27)42-14-16-43(17-15-42)33-11-9-28(19-32(33)38)48-20-29-21-49-35(50-29,22-45-39-12-13-40-45)30-10-4-25(36)18-31(30)37/h4-13,18-19,23-24,29H,3,14-17,20-22H2,1-2H3/t24?,29-,35-/m1/s1
InChIKeyHWTHXCGJTXMRGV-AJEDKMOLSA-N
XLogP6.23
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.09
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 121327005) is 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6nccn6)(c6ccc(Cl)cc6Cl)O5)cc4Cl)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is HWTHXCGJTXMRGV-AJEDKMOLSA-N. The full InChI is InChI=1S/C35H37Cl3N8O4/c1-3-24(2)46-34(47)44(23-41-46)27-7-5-26(6-8-27)42-14-16-43(17-15-42)33-11-9-28(19-32(33)38)48-20-29-21-49-35(50-29,22-45-39-12-13-40-45)30-10-4-25(36)18-31(30)37/h4-13,18-19,23-24,29H,3,14-17,20-22H2,1-2H3/t24?,29-,35-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 740.09 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[2-chloro-4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121327005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).