(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

C17H24N6O — CID 97218734

IUPAC(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1nc(-c2cccnc2)n[nH]1)N1CCCCCC1
InChIInChI=1S/C17H24N6O/c1-13(23-9-4-2-3-5-10-23)17(24)19-12-15-20-16(22-21-15)14-7-6-8-18-11-14/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyJOAFJJYDWXAEKN-ZDUSSCGKSA-N
MW328.42 g/mol
LogP1.75
Rot. Bonds5

About (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (PubChem CID 97218734) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
PubChem CID97218734
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESC[C@@H](C(=O)NCc1nc(-c2cccnc2)n[nH]1)N1CCCCCC1
InChIInChI=1S/C17H24N6O/c1-13(23-9-4-2-3-5-10-23)17(24)19-12-15-20-16(22-21-15)14-7-6-8-18-11-14/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,19,24)(H,20,21,22)/t13-/m0/s1
InChIKeyJOAFJJYDWXAEKN-ZDUSSCGKSA-N
XLogP1.75
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 73440586
2-(azepan-1-yl)-N-(1H-imidazol-2-ylmethyl)propanamide
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2-(azepan-1-yl)-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 75423019
2-(2-methylimidazol-1-yl)-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 131925368
1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
CID 72912956
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
3-(oxazinan-2-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 46983881
(2R)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide
CID 125441316
1-(1-ethyl-3-methylpyrazol-4-yl)-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]urea
CID 72864109
(2S)-N-[[6-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]methyl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 92610446
(2R)-N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-2-piperidin-1-ylpropanamide
CID 126425443
2-(4-chloropyrazol-1-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 119066893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (CID 97218734) is (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is C[C@@H](C(=O)NCc1nc(-c2cccnc2)n[nH]1)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The InChIKey is JOAFJJYDWXAEKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N6O/c1-13(23-9-4-2-3-5-10-23)17(24)19-12-15-20-16(22-21-15)14-7-6-8-18-11-14/h6-8,11,13H,2-5,9-10,12H2,1H3,(H,19,24)(H,20,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide has a molecular weight of 328.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is sourced from PubChem (CID 97218734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).