(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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Related Compounds

(2R)-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94020975
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
N-[(2R)-2-hydroxypropyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 83032149
N-[2-(azepan-1-yl)ethyl]-2-(2-methylimidazol-1-yl)propanamide
CID 119069534
(2S)-2-(2-propan-2-ylimidazol-1-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 97190344
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
2-methyl-3-(methylamino)-N-(2-piperidin-1-ylethyl)propanamide
CID 79201801
N-(4-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 115283422
N-pent-4-yn-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 115661997
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
2,2-difluoro-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 103514781

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).