2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline

C12H16FN5S — CID 43304116

IUPAC2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCCCn1nnnc1CSc1ccc(F)cc1N
InChIInChI=1S/C12H16FN5S/c1-2-3-6-18-12(15-16-17-18)8-19-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyOMUFDWCCVUKOCZ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.49
Rot. Bonds6

About 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline

2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline (PubChem CID 43304116) has the molecular formula C12H16FN5S and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
PubChem CID43304116
Molecular FormulaC12H16FN5S
Molecular Weight281.36 g/mol
Exact Mass281.11
IUPAC Name2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline
SMILESCCCCn1nnnc1CSc1ccc(F)cc1N
InChIInChI=1S/C12H16FN5S/c1-2-3-6-18-12(15-16-17-18)8-19-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyOMUFDWCCVUKOCZ-UHFFFAOYSA-N
XLogP2.49
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline (CID 43304116) is 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline is CCCCn1nnnc1CSc1ccc(F)cc1N.
What is the InChIKey of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is OMUFDWCCVUKOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5S/c1-2-3-6-18-12(15-16-17-18)8-19-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline?
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyltetrazol-5-yl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 43304116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).