3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

C14H19ClN4OS — CID 2215722

IUPAC3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N
InChIInChI=1S/C14H19ClN4OS/c1-3-4-7-20-13-6-5-12(15)8-11(13)9-21-14-18-17-10(2)19(14)16/h5-6,8H,3-4,7,9,16H2,1-2H3
InChIKeyJENFLDGXDQMGRX-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.42
Rot. Bonds7

About 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine

3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (PubChem CID 2215722) has the molecular formula C14H19ClN4OS and a molecular weight of 326.85 g/mol. Its IUPAC name is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
PubChem CID2215722
Molecular FormulaC14H19ClN4OS
Molecular Weight326.85 g/mol
Exact Mass326.10
IUPAC Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N
InChIInChI=1S/C14H19ClN4OS/c1-3-4-7-20-13-6-5-12(15)8-11(13)9-21-14-18-17-10(2)19(14)16/h5-6,8H,3-4,7,9,16H2,1-2H3
InChIKeyJENFLDGXDQMGRX-UHFFFAOYSA-N
XLogP3.42
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine (CID 2215722) is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is CCCCOc1ccc(Cl)cc1CSc1nnc(C)n1N.
What is the InChIKey of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
The InChIKey is JENFLDGXDQMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4OS/c1-3-4-7-20-13-6-5-12(15)8-11(13)9-21-14-18-17-10(2)19(14)16/h5-6,8H,3-4,7,9,16H2,1-2H3.
What are the key properties of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine?
3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine has a molecular weight of 326.85 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 2215722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).