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

C13H25N5OS — CID 63313405

IUPAC2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)Sc1nnc(CN)n1CC
InChIInChI=1S/C13H25N5OS/c1-5-7-9(3)15-12(19)10(4)20-13-17-16-11(8-14)18(13)6-2/h9-10H,5-8,14H2,1-4H3,(H,15,19)
InChIKeyGGQNNGYVFIZYOK-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.54
Rot. Bonds8

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

2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide (PubChem CID 63313405) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
PubChem CID63313405
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
SMILESCCCC(C)NC(=O)C(C)Sc1nnc(CN)n1CC
InChIInChI=1S/C13H25N5OS/c1-5-7-9(3)15-12(19)10(4)20-13-17-16-11(8-14)18(13)6-2/h9-10H,5-8,14H2,1-4H3,(H,15,19)
InChIKeyGGQNNGYVFIZYOK-UHFFFAOYSA-N
XLogP1.54
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 63313297
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 55204676
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-(methylcarbamoyl)propanamide
CID 63313357
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 63313317
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 63313363
2-[[4-(3-amino-3-oxopropyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919467
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 63314055
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 63313356
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 9383750
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide (CID 63313405) is 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide is CCCC(C)NC(=O)C(C)Sc1nnc(CN)n1CC.
What is the InChIKey of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide?
The InChIKey is GGQNNGYVFIZYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-5-7-9(3)15-12(19)10(4)20-13-17-16-11(8-14)18(13)6-2/h9-10H,5-8,14H2,1-4H3,(H,15,19).
What are the key properties of 2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide?
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide has a molecular weight of 299.44 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-pentan-2-ylpropanamide is sourced from PubChem (CID 63313405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).