N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide

C16H17N7O — CID 166416888

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccnc(Cn3cnnc3)c2)N=N1
InChIInChI=1S/C16H17N7O/c1-2-3-5-16(21-22-16)6-8-18-15(24)13-4-7-17-14(9-13)10-23-11-19-20-12-23/h1,4,7,9,11-12H,3,5-6,8,10H2,(H,18,24)
InChIKeyWAZLGSFAKGVYJN-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.42
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide (PubChem CID 166416888) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
PubChem CID166416888
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide
SMILESC#CCCC1(CCNC(=O)c2ccnc(Cn3cnnc3)c2)N=N1
InChIInChI=1S/C16H17N7O/c1-2-3-5-16(21-22-16)6-8-18-15(24)13-4-7-17-14(9-13)10-23-11-19-20-12-23/h1,4,7,9,11-12H,3,5-6,8,10H2,(H,18,24)
InChIKeyWAZLGSFAKGVYJN-UHFFFAOYSA-N
XLogP1.42
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[cyclopropylmethyl(methyl)amino]pyridine-4-carboxamide
CID 166416549
2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide
CID 104860710
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-[5-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 166416492
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]-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 166409850
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 166416546
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,5-difluoro-4-morpholin-4-ylbenzamide
CID 166416664
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-(5-methyl-1,3,4-oxadiazol-2-yl)benzamide
CID 167899796
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-2-oxoethyl]-3,5-difluorobenzamide
CID 146149809

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide (CID 166416888) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide is C#CCCC1(CCNC(=O)c2ccnc(Cn3cnnc3)c2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide?
The InChIKey is WAZLGSFAKGVYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-2-3-5-16(21-22-16)6-8-18-15(24)13-4-7-17-14(9-13)10-23-11-19-20-12-23/h1,4,7,9,11-12H,3,5-6,8,10H2,(H,18,24).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,2,4-triazol-4-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 166416888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).