1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide

C19H21N7O2 — CID 166423135

IUPAC1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide
SMILESC#CCCC1(CCC(=O)NC(C)c2ccc(-n3cc(C(N)=O)nn3)cc2)N=N1
InChIInChI=1S/C19H21N7O2/c1-3-4-10-19(23-24-19)11-9-17(27)21-13(2)14-5-7-15(8-6-14)26-12-16(18(20)28)22-25-26/h1,5-8,12-13H,4,9-11H2,2H3,(H2,20,28)(H,21,27)
InChIKeyQGFJQAUVIIMQFX-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.90
Rot. Bonds9

About 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide

1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide (PubChem CID 166423135) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide
PubChem CID166423135
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide
SMILESC#CCCC1(CCC(=O)NC(C)c2ccc(-n3cc(C(N)=O)nn3)cc2)N=N1
InChIInChI=1S/C19H21N7O2/c1-3-4-10-19(23-24-19)11-9-17(27)21-13(2)14-5-7-15(8-6-14)26-12-16(18(20)28)22-25-26/h1,5-8,12-13H,4,9-11H2,2H3,(H2,20,28)(H,21,27)
InChIKeyQGFJQAUVIIMQFX-UHFFFAOYSA-N
XLogP1.90
TPSA127.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(1R)-1-(3-propan-2-yloxypropanoylamino)ethyl]phenyl]triazole-4-carboxamide
CID 94802267
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
1-[4-[(1R)-1-[[2-[(2R)-oxolan-2-yl]acetyl]amino]ethyl]phenyl]triazole-4-carboxamide
CID 94032802
1-[4-[(1S)-1-(naphthalene-1-carbonylamino)ethyl]phenyl]triazole-4-carboxamide
CID 94063227
1-[4-[1-[(2-oxoimidazolidine-4-carbonyl)amino]ethyl]phenyl]triazole-4-carboxamide
CID 167963225
1-[4-[1-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]ethyl]phenyl]triazole-4-carboxamide
CID 56829402
1-(4-propan-2-ylphenyl)triazole-4-carbohydrazide
CID 112708395
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-chloro-1-methylindol-3-yl)ethyl]propanamide
CID 146149775
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R)-1-imidazo[1,5-a]pyridin-3-ylethyl]propanamide
CID 166429954
1-[4-[(1R)-1-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]ethyl]phenyl]triazole-4-carboxamide
CID 94805716
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 154773462

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide (CID 166423135) is 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide is C#CCCC1(CCC(=O)NC(C)c2ccc(-n3cc(C(N)=O)nn3)cc2)N=N1.
What is the InChIKey of 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide?
The InChIKey is QGFJQAUVIIMQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-3-4-10-19(23-24-19)11-9-17(27)21-13(2)14-5-7-15(8-6-14)26-12-16(18(20)28)22-25-26/h1,5-8,12-13H,4,9-11H2,2H3,(H2,20,28)(H,21,27).
What are the key properties of 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide?
1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]phenyl]triazole-4-carboxamide is sourced from PubChem (CID 166423135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).