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

C13H17ClN4OS — CID 2214667

IUPAC3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nncn1N
InChIInChI=1S/C13H17ClN4OS/c1-2-3-6-19-12-5-4-11(14)7-10(12)8-20-13-17-16-9-18(13)15/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyJHUHSBNQTHAOMV-UHFFFAOYSA-N
MW312.83 g/mol
LogP3.12
Rot. Bonds7

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

3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 2214667) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID2214667
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(Cl)cc1CSc1nncn1N
InChIInChI=1S/C13H17ClN4OS/c1-2-3-6-19-12-5-4-11(14)7-10(12)8-20-13-17-16-9-18(13)15/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyJHUHSBNQTHAOMV-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 53.12
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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Related Compounds

5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 901214
3-{[2-(4-chlorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazole
CID 1815834
3-[(4-butoxybenzyl)thio]-4H-1,2,4-triazole
CID 572406
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2214281
3-(4-Butoxy-benzylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 655166
4-chloro-2-[(4H-1,2,4-triazol-3-ylthio)methyl]phenylethylether
CID 901215
3-(4-Pentyloxy-benzylsulfanyl)-4H-[1,2,4]triazole
CID 1932147
3-[(2-butoxy-5-chlorobenzyl)thio]-5-ethyl-4H-1,2,4-triazol-4-amine
CID 2213117
3-[(2-butoxy-5-chlorobenzyl)thio]-5-methyl-4H-1,2,4-triazol-4-amine
CID 2215722
5-[(3-chloro-4-methoxybenzyl)sulfanyl]-1H-1,2,4-triazole
CID 720490
3-[(4-Methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 741327
3-[(4-Propoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1954885

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 2214667) is 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCOc1ccc(Cl)cc1CSc1nncn1N.
What is the InChIKey of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is JHUHSBNQTHAOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-2-3-6-19-12-5-4-11(14)7-10(12)8-20-13-17-16-9-18(13)15/h4-5,7,9H,2-3,6,8,15H2,1H3.
What are the key properties of 3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(2-butoxy-5-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 312.83 g/mol, XLogP of 3.12, 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]-1,2,4-triazol-4-amine is sourced from PubChem (CID 2214667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).