(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane

C14H17FN4 — CID 97434717

IUPAC(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane
SMILESFc1cccc(-n2ncnc2[C@H]2CCCNCC2)c1
InChIInChI=1S/C14H17FN4/c15-12-4-1-5-13(9-12)19-14(17-10-18-19)11-3-2-7-16-8-6-11/h1,4-5,9-11,16H,2-3,6-8H2/t11-/m0/s1
InChIKeyAXQDXRSNPXXPQV-NSHDSACASA-N
MW260.32 g/mol
LogP2.26
Rot. Bonds2

About (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane

(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane (PubChem CID 97434717) has the molecular formula C14H17FN4 and a molecular weight of 260.32 g/mol. Its IUPAC name is (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane.

Molecular Properties

Compound Name(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane
PubChem CID97434717
Molecular FormulaC14H17FN4
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane
SMILESFc1cccc(-n2ncnc2[C@H]2CCCNCC2)c1
InChIInChI=1S/C14H17FN4/c15-12-4-1-5-13(9-12)19-14(17-10-18-19)11-3-2-7-16-8-6-11/h1,4-5,9-11,16H,2-3,6-8H2/t11-/m0/s1
InChIKeyAXQDXRSNPXXPQV-NSHDSACASA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane?
The IUPAC name of (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane (CID 97434717) is (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane.
What is the SMILES notation for (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane?
The canonical SMILES for (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane is Fc1cccc(-n2ncnc2[C@H]2CCCNCC2)c1.
What is the InChIKey of (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane?
The InChIKey is AXQDXRSNPXXPQV-NSHDSACASA-N. The full InChI is InChI=1S/C14H17FN4/c15-12-4-1-5-13(9-12)19-14(17-10-18-19)11-3-2-7-16-8-6-11/h1,4-5,9-11,16H,2-3,6-8H2/t11-/m0/s1.
What are the key properties of (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane?
(4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane has a molecular weight of 260.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]azepane is sourced from PubChem (CID 97434717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).