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

C9H17N5OS — CID 63313072

IUPAC2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C9H17N5OS/c1-6(2)14-7(4-10)12-13-9(14)16-5-8(15)11-3/h6H,4-5,10H2,1-3H3,(H,11,15)
InChIKeyJXQRUUSGBPRYQR-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.16
Rot. Bonds5

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

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 63313072) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID63313072
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C9H17N5OS/c1-6(2)14-7(4-10)12-13-9(14)16-5-8(15)11-3/h6H,4-5,10H2,1-3H3,(H,11,15)
InChIKeyJXQRUUSGBPRYQR-UHFFFAOYSA-N
XLogP0.16
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-butylacetamide
CID 63313484
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 63312991
propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63313477
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63314004
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 63313525
3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 63313431
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 63313297
methyl 3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 63313612

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 63313072) is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is JXQRUUSGBPRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-6(2)14-7(4-10)12-13-9(14)16-5-8(15)11-3/h6H,4-5,10H2,1-3H3,(H,11,15).
What are the key properties of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 243.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylacetamide is sourced from PubChem (CID 63313072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).