4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol

C15H9BrN6O4S — CID 137084877

IUPAC4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCn1c(Sc2ccc([N+](=O)[O-])c3nonc23)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C15H9BrN6O4S/c1-21-14(8-6-7(16)2-4-10(8)23)17-18-15(21)27-11-5-3-9(22(24)25)12-13(11)20-26-19-12/h2-6,23H,1H3
InChIKeySCSRVVVIYHKMRB-UHFFFAOYSA-N
MW449.25 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol

4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol (PubChem CID 137084877) has the molecular formula C15H9BrN6O4S and a molecular weight of 449.25 g/mol. Its IUPAC name is 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol
PubChem CID137084877
Molecular FormulaC15H9BrN6O4S
Molecular Weight449.25 g/mol
Exact Mass447.96
IUPAC Name4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCn1c(Sc2ccc([N+](=O)[O-])c3nonc23)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C15H9BrN6O4S/c1-21-14(8-6-7(16)2-4-10(8)23)17-18-15(21)27-11-5-3-9(22(24)25)12-13(11)20-26-19-12/h2-6,23H,1H3
InChIKeySCSRVVVIYHKMRB-UHFFFAOYSA-N
XLogP3.55
TPSA133.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol
CID 137130304
7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 2971766
3-(2-methoxyphenyl)-4-methyl-5-(4-methyl-2-nitrophenyl)sulfanyl-1,2,4-triazole
CID 133413742
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 137144547
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137071064
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 4278118
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
CID 11323005
1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 63835088
ethyl 5-(5-bromo-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700471
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 137058531

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol (CID 137084877) is 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol is Cn1c(Sc2ccc([N+](=O)[O-])c3nonc23)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The InChIKey is SCSRVVVIYHKMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN6O4S/c1-21-14(8-6-7(16)2-4-10(8)23)17-18-15(21)27-11-5-3-9(22(24)25)12-13(11)20-26-19-12/h2-6,23H,1H3.
What are the key properties of 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol has a molecular weight of 449.25 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-methyl-5-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 137084877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).