(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine

C11H13FN4 — CID 97287121

IUPAC(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
SMILESCCc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H13FN4/c1-2-9-14-11(16-15-9)10(13)7-3-5-8(12)6-4-7/h3-6,10H,2,13H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyIVLZPRQATWBKRF-JTQLQIEISA-N
MW220.25 g/mol
LogP1.55
Rot. Bonds3

About (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine

(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine (PubChem CID 97287121) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
PubChem CID97287121
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
SMILESCCc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C11H13FN4/c1-2-9-14-11(16-15-9)10(13)7-3-5-8(12)6-4-7/h3-6,10H,2,13H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyIVLZPRQATWBKRF-JTQLQIEISA-N
XLogP1.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine?
The IUPAC name of (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine (CID 97287121) is (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine.
What is the SMILES notation for (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine?
The canonical SMILES for (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine is CCc1nc([C@@H](N)c2ccc(F)cc2)n[nH]1.
What is the InChIKey of (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine?
The InChIKey is IVLZPRQATWBKRF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13FN4/c1-2-9-14-11(16-15-9)10(13)7-3-5-8(12)6-4-7/h3-6,10H,2,13H2,1H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine?
(S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine has a molecular weight of 220.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine is sourced from PubChem (CID 97287121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).