1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

C14H14BrN7O2S2 — CID 71834236

IUPAC1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nn(CSc2nnc(C)n2N=Cc2cc(Br)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN7O2S2/c1-8-13(22(23)24)9(2)20(19-8)7-26-14-18-17-10(3)21(14)16-5-12-4-11(15)6-25-12/h4-6H,7H2,1-3H3
InChIKeyOTEMGBOSSWFXBI-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine

1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (PubChem CID 71834236) has the molecular formula C14H14BrN7O2S2 and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
PubChem CID71834236
Molecular FormulaC14H14BrN7O2S2
Molecular Weight456.35 g/mol
Exact Mass454.98
IUPAC Name1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
SMILESCc1nn(CSc2nnc(C)n2N=Cc2cc(Br)cs2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN7O2S2/c1-8-13(22(23)24)9(2)20(19-8)7-26-14-18-17-10(3)21(14)16-5-12-4-11(15)6-25-12/h4-6H,7H2,1-3H3
InChIKeyOTEMGBOSSWFXBI-UHFFFAOYSA-N
XLogP3.76
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine 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

(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 51388617
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-methylphenyl)methanimine
CID 51388891
4-[(E)-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenol
CID 135645628
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(1-ethylpyrazol-3-yl)methanimine
CID 19586618
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine
CID 51388863
(E)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(4-phenylmethoxyphenyl)methanimine
CID 19586842
3-(4,5-dibromothiophen-2-yl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 4773949
3-(difluoromethyl)-5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7018646
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetaldehyde
CID 45157282
4-[(E)-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diol
CID 135601538

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine (CID 71834236) is 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is Cc1nn(CSc2nnc(C)n2N=Cc2cc(Br)cs2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
The InChIKey is OTEMGBOSSWFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN7O2S2/c1-8-13(22(23)24)9(2)20(19-8)7-26-14-18-17-10(3)21(14)16-5-12-4-11(15)6-25-12/h4-6H,7H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine?
1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine has a molecular weight of 456.35 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 71834236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).