(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone

C10H17N5O — CID 62807162

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C10H17N5O/c11-10-12-8(13-14-10)9(16)15-6-4-2-1-3-5-7-15/h1-7H2,(H3,11,12,13,14)
InChIKeyRECDVQHTTFLVLT-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.79
Rot. Bonds1

About (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone (PubChem CID 62807162) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
PubChem CID62807162
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CCCCCCC2)n1
InChIInChI=1S/C10H17N5O/c11-10-12-8(13-14-10)9(16)15-6-4-2-1-3-5-7-15/h1-7H2,(H3,11,12,13,14)
InChIKeyRECDVQHTTFLVLT-UHFFFAOYSA-N
XLogP0.79
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 62793007
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-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
CID 114237048
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-phenylpiperazin-1-yl)methanone
CID 62808586
3-amino-N-piperidin-1-yl-1H-1,2,4-triazole-5-carboxamide
CID 83021412
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 62794182
(2R)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxylic acid
CID 79034625
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxamide
CID 62806690
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone (CID 62807162) is (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone is Nc1n[nH]c(C(=O)N2CCCCCCC2)n1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone?
The InChIKey is RECDVQHTTFLVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c11-10-12-8(13-14-10)9(16)15-6-4-2-1-3-5-7-15/h1-7H2,(H3,11,12,13,14).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone has a molecular weight of 223.28 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone is sourced from PubChem (CID 62807162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).