3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C10H11N5O3S — CID 799689

IUPAC3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-18-9-3-2-7(4-8(9)15(16)17)5-19-10-13-12-6-14(10)11/h2-4,6H,5,11H2,1H3
InChIKeyBCTZDVHJIPTYSU-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.20
Rot. Bonds5

About 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 799689) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID799689
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccc(CSc2nncn2N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-18-9-3-2-7(4-8(9)15(16)17)5-19-10-13-12-6-14(10)11/h2-4,6H,5,11H2,1H3
InChIKeyBCTZDVHJIPTYSU-UHFFFAOYSA-N
XLogP1.20
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.20
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

5-[(4-methoxy-3-nitrobenzyl)thio]-1-methyl-1H-tetrazole
CID 692001
3-(4-Methoxy-3-nitro-benzylsulfanyl)-4H-[1,2,4]triazole
CID 799675
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1H-1,2,4-triazole
CID 976163
3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 1203077
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
3-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
1-Cyclohexyl-5-[(4-methoxy-3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 172445469
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2894290
5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620389

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 799689) is 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccc(CSc2nncn2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is BCTZDVHJIPTYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-18-9-3-2-7(4-8(9)15(16)17)5-19-10-13-12-6-14(10)11/h2-4,6H,5,11H2,1H3.
What are the key properties of 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 281.30 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 799689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).