2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

C12H23N5O2S — CID 63313363

IUPAC2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCCn1c(CN)nnc1SC(C)C(=O)NCCCOC
InChIInChI=1S/C12H23N5O2S/c1-4-17-10(8-13)15-16-12(17)20-9(2)11(18)14-6-5-7-19-3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyCDHVSBXLEOYCNM-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.39
Rot. Bonds9

About 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (PubChem CID 63313363) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
PubChem CID63313363
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
SMILESCCn1c(CN)nnc1SC(C)C(=O)NCCCOC
InChIInChI=1S/C12H23N5O2S/c1-4-17-10(8-13)15-16-12(17)20-9(2)11(18)14-6-5-7-19-3/h9H,4-8,13H2,1-3H3,(H,14,18)
InChIKeyCDHVSBXLEOYCNM-UHFFFAOYSA-N
XLogP0.39
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63315233
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63313656
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 63313362
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 63313405
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313357
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 63314055
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)propanamide
CID 51235908
[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 103180184
(2S)-N-(3-methoxypropyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 39082461
2-(4-aminophenyl)sulfanyl-N-(3-methoxypropyl)propanamide
CID 43299392

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (CID 63313363) is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is CCn1c(CN)nnc1SC(C)C(=O)NCCCOC.
What is the InChIKey of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
The InChIKey is CDHVSBXLEOYCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-4-17-10(8-13)15-16-12(17)20-9(2)11(18)14-6-5-7-19-3/h9H,4-8,13H2,1-3H3,(H,14,18).
What are the key properties of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 301.42 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 63313363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).