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

C13H18N4OS — CID 655166

IUPAC3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nncn2N)cc1
InChIInChI=1S/C13H18N4OS/c1-2-3-8-18-12-6-4-11(5-7-12)9-19-13-16-15-10-17(13)14/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyLXRYRBCIOJKJKJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.46
Rot. Bonds7

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

3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 655166) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID655166
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCCCOc1ccc(CSc2nncn2N)cc1
InChIInChI=1S/C13H18N4OS/c1-2-3-8-18-12-6-4-11(5-7-12)9-19-13-16-15-10-17(13)14/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyLXRYRBCIOJKJKJ-UHFFFAOYSA-N
XLogP2.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.46
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-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 655166) is 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCCCOc1ccc(CSc2nncn2N)cc1.
What is the InChIKey of 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is LXRYRBCIOJKJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-3-8-18-12-6-4-11(5-7-12)9-19-13-16-15-10-17(13)14/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 278.38 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 655166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).