2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide

C12H22N6O — CID 61241529

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCN2CCCCCC2)n1
InChIInChI=1S/C12H22N6O/c13-12-15-10-18(16-12)9-11(19)14-5-8-17-6-3-1-2-4-7-17/h10H,1-9H2,(H2,13,16)(H,14,19)
InChIKeyWOADZRQDGAQCNH-UHFFFAOYSA-N
MW266.35 g/mol
LogP-0.15
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide (PubChem CID 61241529) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide
PubChem CID61241529
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide
SMILESNc1ncn(CC(=O)NCCN2CCCCCC2)n1
InChIInChI=1S/C12H22N6O/c13-12-15-10-18(16-12)9-11(19)14-5-8-17-6-3-1-2-4-7-17/h10H,1-9H2,(H2,13,16)(H,14,19)
InChIKeyWOADZRQDGAQCNH-UHFFFAOYSA-N
XLogP-0.15
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(2-thiomorpholin-4-ylethyl)acetamide
CID 106324469
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 54902131
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-cyclopentylpropyl)acetamide
CID 114136466
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-sulfamoylethyl)acetamide
CID 61016737
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(dimethylcarbamoylamino)ethyl]acetamide
CID 83107218
2-imidazol-1-yl-N-(2-piperidin-1-ylethyl)acetamide
CID 139978601
2-(3-amino-1,2,4-triazol-1-yl)-N-[3-[cyclohexyl(methyl)amino]propyl]acetamide
CID 61138265
2-(3-amino-1,2,4-triazol-1-yl)-N-[(1-methylcyclopentyl)methyl]acetamide
CID 63821463
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
CID 106425302
2-(4-aminopiperidin-1-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 79332156
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 114171668
2-(3-amino-1,2,4-triazol-1-yl)-N-(2-phenoxyethyl)acetamide
CID 55012849

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide (CID 61241529) is 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide is Nc1ncn(CC(=O)NCCN2CCCCCC2)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide?
The InChIKey is WOADZRQDGAQCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c13-12-15-10-18(16-12)9-11(19)14-5-8-17-6-3-1-2-4-7-17/h10H,1-9H2,(H2,13,16)(H,14,19).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide has a molecular weight of 266.35 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-[2-(azepan-1-yl)ethyl]acetamide is sourced from PubChem (CID 61241529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).