(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane

C17H24N4 — CID 99838451

IUPAC(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
SMILESCCn1ncnc1CN1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C17H24N4/c1-2-21-17(18-14-19-21)13-20-11-6-9-16(10-12-20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3/t16-/m0/s1
InChIKeySAPXZNBBNGWETB-INIZCTEOSA-N
MW284.41 g/mol
LogP3.07
Rot. Bonds4

About (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane

(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane (PubChem CID 99838451) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane.

Molecular Properties

Compound Name(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
PubChem CID99838451
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
SMILESCCn1ncnc1CN1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C17H24N4/c1-2-21-17(18-14-19-21)13-20-11-6-9-16(10-12-20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3/t16-/m0/s1
InChIKeySAPXZNBBNGWETB-INIZCTEOSA-N
XLogP3.07
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane?
The IUPAC name of (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane (CID 99838451) is (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane.
What is the SMILES notation for (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane?
The canonical SMILES for (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane is CCn1ncnc1CN1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane?
The InChIKey is SAPXZNBBNGWETB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N4/c1-2-21-17(18-14-19-21)13-20-11-6-9-16(10-12-20)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane?
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane has a molecular weight of 284.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane is sourced from PubChem (CID 99838451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).