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

C11H13FN4S — CID 66064554

IUPAC1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CSc2ccc(F)cc2)n1
InChIInChI=1S/C11H13FN4S/c1-7(13)11-14-10(15-16-11)6-17-9-4-2-8(12)3-5-9/h2-5,7H,6,13H2,1H3,(H,14,15,16)
InChIKeyKVRTTWJYZKAMFO-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.26
Rot. Bonds4

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

1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 66064554) has the molecular formula C11H13FN4S and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID66064554
Molecular FormulaC11H13FN4S
Molecular Weight252.32 g/mol
Exact Mass252.08
IUPAC Name1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CSc2ccc(F)cc2)n1
InChIInChI=1S/C11H13FN4S/c1-7(13)11-14-10(15-16-11)6-17-9-4-2-8(12)3-5-9/h2-5,7H,6,13H2,1H3,(H,14,15,16)
InChIKeyKVRTTWJYZKAMFO-UHFFFAOYSA-N
XLogP2.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66088965
1-[5-[(2-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66152576
[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66064553
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
CID 97287121
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104880552
(2S)-1-(4-fluorophenyl)sulfanylpropan-2-amine
CID 95436389
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
1-(5-butyl-1H-1,2,4-triazol-3-yl)ethanamine
CID 79411817
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
(1S)-1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901695
(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
CID 97287083

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 66064554) is 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(CSc2ccc(F)cc2)n1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is KVRTTWJYZKAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4S/c1-7(13)11-14-10(15-16-11)6-17-9-4-2-8(12)3-5-9/h2-5,7H,6,13H2,1H3,(H,14,15,16).
What are the key properties of 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 252.32 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 66064554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).