5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine

C13H18N4O3S — CID 94945103

IUPAC5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
SMILESCCS(=O)(=O)c1nnn(CCCOc2ccccc2)c1N
InChIInChI=1S/C13H18N4O3S/c1-2-21(18,19)13-12(14)17(16-15-13)9-6-10-20-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,14H2,1H3
InChIKeyBEMIVWXJZQRPTN-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.12
Rot. Bonds7

About 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine

5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine (PubChem CID 94945103) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
PubChem CID94945103
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine
SMILESCCS(=O)(=O)c1nnn(CCCOc2ccccc2)c1N
InChIInChI=1S/C13H18N4O3S/c1-2-21(18,19)13-12(14)17(16-15-13)9-6-10-20-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,14H2,1H3
InChIKeyBEMIVWXJZQRPTN-UHFFFAOYSA-N
XLogP1.12
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonyl)-3-butyltriazol-4-amine
CID 82205572
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
1-(3-phenoxypropyl)-5-propyltriazole-4-carbaldehyde
CID 82209374
5-methyl-2-(3-phenoxypropyl)pyrazol-3-amine
CID 63266275
methyl 5-amino-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carboxylate
CID 94945233
1-(3-phenoxypropyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82209380
5-ethoxy-2-(3-phenoxypropyl)-1,2,4-triazol-3-amine
CID 79873461
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
CID 94945292
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
4-(methylsulfonylmethyl)-1-(4-phenoxybutyl)triazole
CID 94945269
5-pentan-3-yl-1-(4-phenoxybutyl)triazole-4-carbaldehyde
CID 94945242

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine?
The IUPAC name of 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine (CID 94945103) is 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine.
What is the SMILES notation for 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine?
The canonical SMILES for 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine is CCS(=O)(=O)c1nnn(CCCOc2ccccc2)c1N.
What is the InChIKey of 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine?
The InChIKey is BEMIVWXJZQRPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-21(18,19)13-12(14)17(16-15-13)9-6-10-20-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,14H2,1H3.
What are the key properties of 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine?
5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine has a molecular weight of 310.38 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-3-(3-phenoxypropyl)triazol-4-amine is sourced from PubChem (CID 94945103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).