azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

C10H16N4O — CID 50966169

IUPACazepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H16N4O/c1-8-11-9(13-12-8)10(15)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,11,12,13)
InChIKeyOZDQUBJPUBLNLJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.13
Rot. Bonds1

About azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone

azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 50966169) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID50966169
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Nameazepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCc1nc(C(=O)N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H16N4O/c1-8-11-9(13-12-8)10(15)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,11,12,13)
InChIKeyOZDQUBJPUBLNLJ-UHFFFAOYSA-N
XLogP1.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 70777185
3-(5-Amino-1H-1,2,4-triazol-3-yl)-1-(azepan-1-yl)propan-1-one
CID 91704738
N-[(5-Amino-1H-1,2,4-triazol-3-YL)methyl]-3-(2-oxoazepan-1-YL)propanamide
CID 91768433
[(3S,4S)-4-ethyl-3-fluoropiperidin-1-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 139353801
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 145336249
3-amino-N-((1r,4r)-4-aminocyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792684
N-((1r,4r)-4-aminocyclohexyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 80372704
N-((1r,4r)-4-aminocyclohexyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 80372864
N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-5-propyl-1H-1,2,4-triazole-3-carboxamide
CID 80377992
N-methyl-5-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80378296
5-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80378301

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone (CID 50966169) is azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is Cc1nc(C(=O)N2CCCCCC2)n[nH]1.
What is the InChIKey of azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is OZDQUBJPUBLNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-8-11-9(13-12-8)10(15)14-6-4-2-3-5-7-14/h2-7H2,1H3,(H,11,12,13).
What are the key properties of azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone?
azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 208.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(5-methyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 50966169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).