N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide

C15H20N6O — CID 166429683

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nnn3c2CCCCC3)N=N1
InChIInChI=1S/C15H20N6O/c1-2-3-8-15(18-19-15)9-10-16-14(22)13-12-7-5-4-6-11-21(12)20-17-13/h1H,3-11H2,(H,16,22)
InChIKeyNFWWWROFYPLQKM-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.70
Rot. Bonds6

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide (PubChem CID 166429683) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
PubChem CID166429683
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nnn3c2CCCCC3)N=N1
InChIInChI=1S/C15H20N6O/c1-2-3-8-15(18-19-15)9-10-16-14(22)13-12-7-5-4-6-11-21(12)20-17-13/h1H,3-11H2,(H,16,22)
InChIKeyNFWWWROFYPLQKM-UHFFFAOYSA-N
XLogP1.70
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-methyl-3-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 166416658
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(pyrrolidine-1-carbonyl)benzamide
CID 166409963
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 167871747
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)acetamide
CID 166430030
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 166416532
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methylpyrazol-4-yl)oxolane-2-carboxamide
CID 166410066
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 167901933
2-(5-tert-butyltetrazol-2-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416785

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide (CID 166429683) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide is C#CCCC1(CCNC(=O)c2nnn3c2CCCCC3)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide?
The InChIKey is NFWWWROFYPLQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c1-2-3-8-15(18-19-15)9-10-16-14(22)13-12-7-5-4-6-11-21(12)20-17-13/h1H,3-11H2,(H,16,22).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide has a molecular weight of 300.37 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5,6,7,8-tetrahydro-4H-triazolo[1,5-a]azepine-3-carboxamide is sourced from PubChem (CID 166429683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).