N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C17H18N6O — CID 166409920

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(Cc3ncn[nH]3)cc2)N=N1
InChIInChI=1S/C17H18N6O/c1-2-3-8-17(22-23-17)9-10-18-16(24)14-6-4-13(5-7-14)11-15-19-12-20-21-15/h1,4-7,12H,3,8-11H2,(H,18,24)(H,19,20,21)
InChIKeyQJNINCJRKHYQNM-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.09
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 166409920) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID166409920
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESC#CCCC1(CCNC(=O)c2ccc(Cc3ncn[nH]3)cc2)N=N1
InChIInChI=1S/C17H18N6O/c1-2-3-8-17(22-23-17)9-10-18-16(24)14-6-4-13(5-7-14)11-15-19-12-20-21-15/h1,4-7,12H,3,8-11H2,(H,18,24)(H,19,20,21)
InChIKeyQJNINCJRKHYQNM-UHFFFAOYSA-N
XLogP2.09
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
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]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 166419194
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 166409968
4-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64547578
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide
CID 167812615
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 166409920) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide is C#CCCC1(CCNC(=O)c2ccc(Cc3ncn[nH]3)cc2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is QJNINCJRKHYQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-2-3-8-17(22-23-17)9-10-18-16(24)14-6-4-13(5-7-14)11-15-19-12-20-21-15/h1,4-7,12H,3,8-11H2,(H,18,24)(H,19,20,21).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 322.37 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 166409920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).