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

C12H23N5O2S — CID 63313656

IUPAC2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Sc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H23N5O2S/c1-8(2)17-10(7-13)15-16-12(17)20-9(3)11(18)14-5-6-19-4/h8-9H,5-7,13H2,1-4H3,(H,14,18)
InChIKeyKQFQGDRALJQETI-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.56
Rot. Bonds8

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

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 63313656) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID63313656
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)C(C)Sc1nnc(CN)n1C(C)C
InChIInChI=1S/C12H23N5O2S/c1-8(2)17-10(7-13)15-16-12(17)20-9(3)11(18)14-5-6-19-4/h8-9H,5-7,13H2,1-4H3,(H,14,18)
InChIKeyKQFQGDRALJQETI-UHFFFAOYSA-N
XLogP0.56
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.56
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 63313363
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 63313297
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695
(2S)-N-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378534
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 63313034
2-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 63095764
(2S)-N-(2-methoxyethyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8941980
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 63313561
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072
(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 8726713
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 63315278

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (CID 63313656) is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)C(C)Sc1nnc(CN)n1C(C)C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is KQFQGDRALJQETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-8(2)17-10(7-13)15-16-12(17)20-9(3)11(18)14-5-6-19-4/h8-9H,5-7,13H2,1-4H3,(H,14,18).
What are the key properties of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 301.42 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 63313656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).