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

C14H10BrN5O3S — CID 137130304

IUPAC4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrN5O3S/c1-19-12(9-7-8(15)4-5-11(9)21)17-18-14(19)24-13-10(20(22)23)3-2-6-16-13/h2-7,21H,1H3
InChIKeyAAMHGDGXXNLTMO-UHFFFAOYSA-N
MW408.24 g/mol
LogP3.40
Rot. Bonds4

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

4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol (PubChem CID 137130304) has the molecular formula C14H10BrN5O3S and a molecular weight of 408.24 g/mol. Its IUPAC name is 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol
PubChem CID137130304
Molecular FormulaC14H10BrN5O3S
Molecular Weight408.24 g/mol
Exact Mass406.97
IUPAC Name4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol
SMILESCn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrN5O3S/c1-19-12(9-7-8(15)4-5-11(9)21)17-18-14(19)24-13-10(20(22)23)3-2-6-16-13/h2-7,21H,1H3
InChIKeyAAMHGDGXXNLTMO-UHFFFAOYSA-N
XLogP3.40
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1,2,4-triazol-3-yl]phenol
CID 137084877
2-[[5-(5-bromo-2-hydroxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 2971766
N,N-dimethyl-2-[3-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-yl]acetamide
CID 47079896
4-[[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 6493023
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 137144547
2-[(1-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitropyridine
CID 15141760
3-(2-methylphenyl)-2-[(3-nitro-2-pyridinyl)sulfanyl]quinazolin-4-one
CID 4877135
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137071064
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2237205
3-(3-ethoxy-4-nitrophenyl)sulfanyl-5-(2-fluorophenyl)-4-methyl-1,2,4-triazole
CID 133427061
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 137058529
2-methylsulfanyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,3,4-thiadiazole
CID 17399569

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol (CID 137130304) is 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol is Cn1c(Sc2ncccc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
The InChIKey is AAMHGDGXXNLTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O3S/c1-19-12(9-7-8(15)4-5-11(9)21)17-18-14(19)24-13-10(20(22)23)3-2-6-16-13/h2-7,21H,1H3.
What are the key properties of 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol?
4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol has a molecular weight of 408.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-methyl-5-[(3-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 137130304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).