2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C12H21N7O2 — CID 62794359

IUPAC2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C12H21N7O2/c1-17(2)9(20)8-18-4-3-5-19(7-6-18)11(21)10-14-12(13)16-15-10/h3-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyNPJMNTVJHWVIAJ-UHFFFAOYSA-N
MW295.35 g/mol
LogP-1.38
Rot. Bonds3

About 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 62794359) has the molecular formula C12H21N7O2 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID62794359
Molecular FormulaC12H21N7O2
Molecular Weight295.35 g/mol
Exact Mass295.18
IUPAC Name2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C12H21N7O2/c1-17(2)9(20)8-18-4-3-5-19(7-6-18)11(21)10-14-12(13)16-15-10/h3-8H2,1-2H3,(H3,13,14,15,16)
InChIKeyNPJMNTVJHWVIAJ-UHFFFAOYSA-N
XLogP-1.38
TPSA111.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 55114953
2-[4-(3-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 64523096
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
2-[4-(4-amino-1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 63101967
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
2-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 56567572
2-[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 62789109
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 62794359) is 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)c2nc(N)n[nH]2)CC1.
What is the InChIKey of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is NPJMNTVJHWVIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7O2/c1-17(2)9(20)8-18-4-3-5-19(7-6-18)11(21)10-14-12(13)16-15-10/h3-8H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 295.35 g/mol, XLogP of -1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 62794359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).