2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine

C10H11ClFN5S — CID 114012355

IUPAC2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
SMILESNCCn1nnnc1SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H11ClFN5S/c11-8-2-1-7(5-9(8)12)6-18-10-14-15-16-17(10)4-3-13/h1-2,5H,3-4,6,13H2
InChIKeyWXGASCINSCIJST-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.72
Rot. Bonds5

About 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine

2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine (PubChem CID 114012355) has the molecular formula C10H11ClFN5S and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine.

Molecular Properties

Compound Name2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
PubChem CID114012355
Molecular FormulaC10H11ClFN5S
Molecular Weight287.75 g/mol
Exact Mass287.04
IUPAC Name2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
SMILESNCCn1nnnc1SCc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H11ClFN5S/c11-8-2-1-7(5-9(8)12)6-18-10-14-15-16-17(10)4-3-13/h1-2,5H,3-4,6,13H2
InChIKeyWXGASCINSCIJST-UHFFFAOYSA-N
XLogP1.72
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
2-[5-[(2,3-dichlorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 107306669
5-[(3,4-dichlorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)tetrazole
CID 42140180
2-[5-[(5-bromo-2-pyridinyl)methylsulfanyl]tetrazol-1-yl]ethanamine
CID 113454341
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
5-[(3,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 16508726
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
CID 103758794
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
N-[2-[5-[(4-chloro-2-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethyl]cyclopropanamine
CID 114859690
2-chloro-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzoic acid
CID 23502600
1-benzyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52529564

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The IUPAC name of 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine (CID 114012355) is 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine.
What is the SMILES notation for 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The canonical SMILES for 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine is NCCn1nnnc1SCc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
The InChIKey is WXGASCINSCIJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFN5S/c11-8-2-1-7(5-9(8)12)6-18-10-14-15-16-17(10)4-3-13/h1-2,5H,3-4,6,13H2.
What are the key properties of 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine?
2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine has a molecular weight of 287.75 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]ethanamine is sourced from PubChem (CID 114012355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).