1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol

C25H26Cl2N6O — CID 122181005

IUPAC1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
SMILESOC(CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H26Cl2N6O/c26-21-4-1-5-24(25(21)27)32-13-11-31(12-14-32)16-20(34)8-10-33-17-23(29-30-33)19-6-7-22-18(15-19)3-2-9-28-22/h1-7,9,15,17,20,34H,8,10-14,16H2
InChIKeyVVNKMNCWRHQTDH-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.37
Rot. Bonds7

About 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol

1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol (PubChem CID 122181005) has the molecular formula C25H26Cl2N6O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
PubChem CID122181005
Molecular FormulaC25H26Cl2N6O
Molecular Weight497.43 g/mol
Exact Mass496.15
IUPAC Name1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol
SMILESOC(CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C25H26Cl2N6O/c26-21-4-1-5-24(25(21)27)32-13-11-31(12-14-32)16-20(34)8-10-33-17-23(29-30-33)19-6-7-22-18(15-19)3-2-9-28-22/h1-7,9,15,17,20,34H,8,10-14,16H2
InChIKeyVVNKMNCWRHQTDH-UHFFFAOYSA-N
XLogP4.37
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The IUPAC name of 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol (CID 122181005) is 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol.
What is the SMILES notation for 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The canonical SMILES for 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol is OC(CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
The InChIKey is VVNKMNCWRHQTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N6O/c26-21-4-1-5-24(25(21)27)32-13-11-31(12-14-32)16-20(34)8-10-33-17-23(29-30-33)19-6-7-22-18(15-19)3-2-9-28-22/h1-7,9,15,17,20,34H,8,10-14,16H2.
What are the key properties of 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol?
1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol has a molecular weight of 497.43 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dichlorophenyl)piperazin-1-yl]-4-(4-quinolin-6-yltriazol-1-yl)butan-2-ol is sourced from PubChem (CID 122181005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).