N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide

C30H26Cl2N8OS — CID 135990041

IUPACN-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2ccc(-c3nc4c(/N=N/c5nc6cc(Cl)c(Cl)cc6s5)c(C(C)(C)C)[nH]n4n3)cc2)c1
InChIInChI=1S/C30H26Cl2N8OS/c1-15-10-16(2)12-18(11-15)28(41)33-19-8-6-17(7-9-19)26-35-27-24(25(30(3,4)5)38-40(27)39-26)36-37-29-34-22-13-20(31)21(32)14-23(22)42-29/h6-14,38H,1-5H3,(H,33,41)/b37-36+
InChIKeyJUXCYYGALFYVNN-BSRQYYOTSA-N
MW617.57 g/mol
LogP9.22
Rot. Bonds5

About N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide

N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide (PubChem CID 135990041) has the molecular formula C30H26Cl2N8OS and a molecular weight of 617.57 g/mol. Its IUPAC name is N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide
PubChem CID135990041
Molecular FormulaC30H26Cl2N8OS
Molecular Weight617.57 g/mol
Exact Mass616.13
IUPAC NameN-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)Nc2ccc(-c3nc4c(/N=N/c5nc6cc(Cl)c(Cl)cc6s5)c(C(C)(C)C)[nH]n4n3)cc2)c1
InChIInChI=1S/C30H26Cl2N8OS/c1-15-10-16(2)12-18(11-15)28(41)33-19-8-6-17(7-9-19)26-35-27-24(25(30(3,4)5)38-40(27)39-26)36-37-29-34-22-13-20(31)21(32)14-23(22)42-29/h6-14,38H,1-5H3,(H,33,41)/b37-36+
InChIKeyJUXCYYGALFYVNN-BSRQYYOTSA-N
XLogP9.22
TPSA112.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;5-[[4-[6-tert-butyl-7-[[3-(2-sulfonatoethylsulfanyl)-1,2,4-thiadiazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]carbamoyl]benzene-1,3-disulfonate;yttrium
CID 158918868
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-4-chloro-3-tetradecoxybenzamide
CID 58819573
4-(imidazol-1-ylmethyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 60541926
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide (CID 135990041) is N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4c(/N=N/c5nc6cc(Cl)c(Cl)cc6s5)c(C(C)(C)C)[nH]n4n3)cc2)c1.
What is the InChIKey of N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide?
The InChIKey is JUXCYYGALFYVNN-BSRQYYOTSA-N. The full InChI is InChI=1S/C30H26Cl2N8OS/c1-15-10-16(2)12-18(11-15)28(41)33-19-8-6-17(7-9-19)26-35-27-24(25(30(3,4)5)38-40(27)39-26)36-37-29-34-22-13-20(31)21(32)14-23(22)42-29/h6-14,38H,1-5H3,(H,33,41)/b37-36+.
What are the key properties of N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide?
N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide has a molecular weight of 617.57 g/mol, XLogP of 9.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-tert-butyl-7-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 135990041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).