(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

C13H23N5O — CID 97064288

IUPAC(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCN1CCCCCC1)n1cncn1
InChIInChI=1S/C13H23N5O/c1-12(18-11-14-10-16-18)13(19)15-6-9-17-7-4-2-3-5-8-17/h10-12H,2-9H2,1H3,(H,15,19)/t12-/m0/s1
InChIKeyZWMIDHATJSKBKD-LBPRGKRZSA-N
MW265.36 g/mol
LogP0.83
Rot. Bonds5

About (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 97064288) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID97064288
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCCN1CCCCCC1)n1cncn1
InChIInChI=1S/C13H23N5O/c1-12(18-11-14-10-16-18)13(19)15-6-9-17-7-4-2-3-5-8-17/h10-12H,2-9H2,1H3,(H,15,19)/t12-/m0/s1
InChIKeyZWMIDHATJSKBKD-LBPRGKRZSA-N
XLogP0.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 97064288) is (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCCN1CCCCCC1)n1cncn1.
What is the InChIKey of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZWMIDHATJSKBKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23N5O/c1-12(18-11-14-10-16-18)13(19)15-6-9-17-7-4-2-3-5-8-17/h10-12H,2-9H2,1H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 265.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(azepan-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 97064288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).