3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine

C12H15FN4S — CID 66072327

IUPAC3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2cccc(F)c2)n1
InChIInChI=1S/C12H15FN4S/c13-9-3-1-4-10(7-9)18-8-12-15-11(16-17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,16,17)
InChIKeyDWMDKLQDTXSZOR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.13
Rot. Bonds6

About 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine

3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 66072327) has the molecular formula C12H15FN4S and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID66072327
Molecular FormulaC12H15FN4S
Molecular Weight266.34 g/mol
Exact Mass266.10
IUPAC Name3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2cccc(F)c2)n1
InChIInChI=1S/C12H15FN4S/c13-9-3-1-4-10(7-9)18-8-12-15-11(16-17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,16,17)
InChIKeyDWMDKLQDTXSZOR-UHFFFAOYSA-N
XLogP2.13
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 65143834
3-[5-[(4-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 66143039
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66064553
[2-[(3-fluorophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methanamine
CID 66072743
3-(3-fluorophenyl)sulfanylpropan-1-amine
CID 70244905
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
3-[5-(pyridin-4-ylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62951893
5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568554
3-[5-[(3-fluorophenyl)sulfanylmethyl]tetrazol-1-yl]propan-1-amine
CID 66072941
5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pentan-1-amine
CID 82568568

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine (CID 66072327) is 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine is NCCCc1n[nH]c(CSc2cccc(F)c2)n1.
What is the InChIKey of 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is DWMDKLQDTXSZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4S/c13-9-3-1-4-10(7-9)18-8-12-15-11(16-17-12)5-2-6-14/h1,3-4,7H,2,5-6,8,14H2,(H,15,16,17).
What are the key properties of 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 266.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 66072327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).