[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine

C10H11FN4S — CID 43530238

IUPAC[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccc(CSc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11FN4S/c11-9-3-7(4-12)1-2-8(9)5-16-10-13-6-14-15-10/h1-3,6H,4-5,12H2,(H,13,14,15)
InChIKeyPHUQNOQERQEWRN-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.69
Rot. Bonds4

About [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine

[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 43530238) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
PubChem CID43530238
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccc(CSc2ncn[nH]2)c(F)c1
InChIInChI=1S/C10H11FN4S/c11-9-3-7(4-12)1-2-8(9)5-16-10-13-6-14-15-10/h1-3,6H,4-5,12H2,(H,13,14,15)
InChIKeyPHUQNOQERQEWRN-UHFFFAOYSA-N
XLogP1.69
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine (CID 43530238) is [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine is NCc1ccc(CSc2ncn[nH]2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is PHUQNOQERQEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c11-9-3-7(4-12)1-2-8(9)5-16-10-13-6-14-15-10/h1-3,6H,4-5,12H2,(H,13,14,15).
What are the key properties of [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 238.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 43530238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).