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

C13H17N5O3S — CID 2894290

IUPAC3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nncn2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3S/c1-2-3-6-21-12-5-4-10(7-11(12)18(19)20)8-22-13-16-15-9-17(13)14/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKeySUOVSOTWVMWOBS-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.37
Rot. Bonds8

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

3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2894290) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2894290
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nncn2N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3S/c1-2-3-6-21-12-5-4-10(7-11(12)18(19)20)8-22-13-16-15-9-17(13)14/h4-5,7,9H,2-3,6,8,14H2,1H3
InChIKeySUOVSOTWVMWOBS-UHFFFAOYSA-N
XLogP2.37
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-(4-Methoxy-3-nitro-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 799689
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-[(4-butoxy-3-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 2294940
5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-1-(2,2,2-trifluoroethyl)tetrazole
CID 60620389
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 86997430
2-Nitro-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]phenol
CID 708926

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2894290) is 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCOc1ccc(CSc2nncn2N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SUOVSOTWVMWOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-2-3-6-21-12-5-4-10(7-11(12)18(19)20)8-22-13-16-15-9-17(13)14/h4-5,7,9H,2-3,6,8,14H2,1H3.
What are the key properties of 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 323.38 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2894290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).