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

C13H25N5OS — CID 63315371

IUPAC2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
SMILESCC(C)CCC(C)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C13H25N5OS/c1-9(2)5-6-10(3)15-12(19)8-20-13-17-16-11(7-14)18(13)4/h9-10H,5-8,14H2,1-4H3,(H,15,19)
InChIKeyQEHVQYVRIZGSIN-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.31
Rot. Bonds8

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

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide (PubChem CID 63315371) has the molecular formula C13H25N5OS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
PubChem CID63315371
Molecular FormulaC13H25N5OS
Molecular Weight299.44 g/mol
Exact Mass299.18
IUPAC Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
SMILESCC(C)CCC(C)NC(=O)CSc1nnc(CN)n1C
InChIInChI=1S/C13H25N5OS/c1-9(2)5-6-10(3)15-12(19)8-20-13-17-16-11(7-14)18(13)4/h9-10H,5-8,14H2,1-4H3,(H,15,19)
InChIKeyQEHVQYVRIZGSIN-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 52
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-(5-methylhexan-2-yl)acetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide (CID 63315371) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide is CC(C)CCC(C)NC(=O)CSc1nnc(CN)n1C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide?
The InChIKey is QEHVQYVRIZGSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5OS/c1-9(2)5-6-10(3)15-12(19)8-20-13-17-16-11(7-14)18(13)4/h9-10H,5-8,14H2,1-4H3,(H,15,19).
What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide?
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide has a molecular weight of 299.44 g/mol, XLogP of 1.31, 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide is sourced from PubChem (CID 63315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).