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

C9H17N5OS — CID 63313324

IUPAC2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H17N5OS/c1-4-13(2)8(15)6-16-9-12-11-7(5-10)14(9)3/h4-6,10H2,1-3H3
InChIKeyTZUSQGRBTSUJRV-UHFFFAOYSA-N
MW243.34 g/mol
LogP-0.16
Rot. Bonds5

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

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide (PubChem CID 63313324) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
PubChem CID63313324
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C9H17N5OS/c1-4-13(2)8(15)6-16-9-12-11-7(5-10)14(9)3/h4-6,10H2,1-3H3
InChIKeyTZUSQGRBTSUJRV-UHFFFAOYSA-N
XLogP-0.16
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide (CID 63313324) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide is CCN(C)C(=O)CSc1nnc(CN)n1C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide?
The InChIKey is TZUSQGRBTSUJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-4-13(2)8(15)6-16-9-12-11-7(5-10)14(9)3/h4-6,10H2,1-3H3.
What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide?
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide has a molecular weight of 243.34 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-methylacetamide is sourced from PubChem (CID 63313324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).