2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole

C24H21N5OS — CID 176507431

IUPAC2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cn(CCCCOc3ccccc3-c3nc4ccccc4s3)nn2)nc1
InChIInChI=1S/C24H21N5OS/c1-3-12-22(18(9-1)24-26-20-11-2-4-13-23(20)31-24)30-16-8-7-15-29-17-21(27-28-29)19-10-5-6-14-25-19/h1-6,9-14,17H,7-8,15-16H2
InChIKeyQPZDWVIHARPVFH-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.48
Rot. Bonds8

About 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole

2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole (PubChem CID 176507431) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole
PubChem CID176507431
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2cn(CCCCOc3ccccc3-c3nc4ccccc4s3)nn2)nc1
InChIInChI=1S/C24H21N5OS/c1-3-12-22(18(9-1)24-26-20-11-2-4-13-23(20)31-24)30-16-8-7-15-29-17-21(27-28-29)19-10-5-6-14-25-19/h1-6,9-14,17H,7-8,15-16H2
InChIKeyQPZDWVIHARPVFH-UHFFFAOYSA-N
XLogP5.48
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 102361398
2-[2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methoxy]phenyl]-1,3-benzothiazole;zinc
CID 143715432
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1,3-benzothiazole
CID 141369709
trimethyl-[4-(4-pyridin-2-yltriazol-1-yl)butyl]azanium
CID 71725787
3-[1-[6-(2-phenylphenoxy)hexyl]triazol-4-yl]pyridine
CID 86305870
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
CID 167561665
4-[2-[6-(4-pyridin-3-yltriazol-1-yl)hexoxy]phenyl]benzoic acid
CID 86305814
(2S)-1-[2-(1,3-benzothiazol-2-yl)phenoxy]-3-methoxypropan-2-ol
CID 167990487
2-[2-(oxiran-2-ylmethoxy)phenyl]-1,3-benzothiazole
CID 23289243
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole (CID 176507431) is 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole is c1ccc(-c2cn(CCCCOc3ccccc3-c3nc4ccccc4s3)nn2)nc1.
What is the InChIKey of 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole?
The InChIKey is QPZDWVIHARPVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-3-12-22(18(9-1)24-26-20-11-2-4-13-23(20)31-24)30-16-8-7-15-29-17-21(27-28-29)19-10-5-6-14-25-19/h1-6,9-14,17H,7-8,15-16H2.
What are the key properties of 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole?
2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole has a molecular weight of 427.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-pyridin-2-yltriazol-1-yl)butoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 176507431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).