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

C11H18N6O2 — CID 55114953

IUPAC1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C11H18N6O2/c1-2-8(18)16-4-3-5-17(7-6-16)10(19)9-13-11(12)15-14-9/h2-7H2,1H3,(H3,12,13,14,15)
InChIKeyNCUFCHBAHLBGRW-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.53
Rot. Bonds2

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

1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 55114953) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID55114953
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C11H18N6O2/c1-2-8(18)16-4-3-5-17(7-6-16)10(19)9-13-11(12)15-14-9/h2-7H2,1H3,(H3,12,13,14,15)
InChIKeyNCUFCHBAHLBGRW-UHFFFAOYSA-N
XLogP-0.53
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 62794359
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
CID 114237048
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 62794182
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 62793007
(3-amino-1H-1,2,4-triazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 62808586
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 110856445
1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61140461
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 55114953) is 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2nc(N)n[nH]2)CC1.
What is the InChIKey of 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NCUFCHBAHLBGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-2-8(18)16-4-3-5-17(7-6-16)10(19)9-13-11(12)15-14-9/h2-7H2,1H3,(H3,12,13,14,15).
What are the key properties of 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 266.30 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 55114953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).