[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C12H15N5O3S — CID 63315579

IUPAC[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(CN)n1C
InChIInChI=1S/C12H15N5O3S/c1-16-11(6-13)14-15-12(16)21-7-8-5-9(17(18)19)3-4-10(8)20-2/h3-5H,6-7,13H2,1-2H3
InChIKeyQYTWMEBWIJKDBZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.48
Rot. Bonds6

About [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63315579) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63315579
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CSc1nnc(CN)n1C
InChIInChI=1S/C12H15N5O3S/c1-16-11(6-13)14-15-12(16)21-7-8-5-9(17(18)19)3-4-10(8)20-2/h3-5H,6-7,13H2,1-2H3
InChIKeyQYTWMEBWIJKDBZ-UHFFFAOYSA-N
XLogP1.48
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.48
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

3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622
1-(2,6-dimethylphenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]tetrazole
CID 26650225
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
4-cyclohexyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 42374491
3-(2,4-dichlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 46786619
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 32547372
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 42983433
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-nitrophenyl]hydrazine
CID 63482048
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 46791063
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
3-[(4-methoxyphenyl)methyl]-4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 2993281

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 63315579) is [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is COc1ccc([N+](=O)[O-])cc1CSc1nnc(CN)n1C.
What is the InChIKey of [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is QYTWMEBWIJKDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-16-11(6-13)14-15-12(16)21-7-8-5-9(17(18)19)3-4-10(8)20-2/h3-5H,6-7,13H2,1-2H3.
What are the key properties of [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 309.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63315579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).