2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one

C34H37Cl2N9O4 — CID 146462117

IUPAC2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O
InChIInChI=1S/C34H37Cl2N9O4/c1-3-24(2)45-33(46)44(23-40-45)27-7-11-32(38-17-27)42-14-12-41(13-15-42)26-5-8-28(9-6-26)47-18-29-19-48-34(49-29,20-43-22-37-21-39-43)30-10-4-25(35)16-31(30)36/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24?,29-,34-/m1/s1
InChIKeyBSGWFGZUNUZUHU-ZAYNPTSRSA-N
MW706.64 g/mol
LogP4.97
Rot. Bonds11

About 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one (PubChem CID 146462117) has the molecular formula C34H37Cl2N9O4 and a molecular weight of 706.64 g/mol. Its IUPAC name is 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
PubChem CID146462117
Molecular FormulaC34H37Cl2N9O4
Molecular Weight706.64 g/mol
Exact Mass705.23
IUPAC Name2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O
InChIInChI=1S/C34H37Cl2N9O4/c1-3-24(2)45-33(46)44(23-40-45)27-7-11-32(38-17-27)42-14-12-41(13-15-42)26-5-8-28(9-6-26)47-18-29-19-48-34(49-29,20-43-22-37-21-39-43)30-10-4-25(35)16-31(30)36/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24?,29-,34-/m1/s1
InChIKeyBSGWFGZUNUZUHU-ZAYNPTSRSA-N
XLogP4.97
TPSA117.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one (CID 146462117) is 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)nc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
The InChIKey is BSGWFGZUNUZUHU-ZAYNPTSRSA-N. The full InChI is InChI=1S/C34H37Cl2N9O4/c1-3-24(2)45-33(46)44(23-40-45)27-7-11-32(38-17-27)42-14-12-41(13-15-42)26-5-8-28(9-6-26)47-18-29-19-48-34(49-29,20-43-22-37-21-39-43)30-10-4-25(35)16-31(30)36/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24?,29-,34-/m1/s1.
What are the key properties of 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one has a molecular weight of 706.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[6-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]-3-pyridinyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 146462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).