3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide

C18H20N6O — CID 167889266

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(Cn2cncn2)c2ccccc2)N=N1
InChIInChI=1S/C18H20N6O/c1-2-3-10-18(22-23-18)11-9-17(25)21-16(12-24-14-19-13-20-24)15-7-5-4-6-8-15/h1,4-8,13-14,16H,3,9-12H2,(H,21,25)
InChIKeyIHHGBXDVZAEJTD-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.49
Rot. Bonds9

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide (PubChem CID 167889266) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
PubChem CID167889266
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NC(Cn2cncn2)c2ccccc2)N=N1
InChIInChI=1S/C18H20N6O/c1-2-3-10-18(22-23-18)11-9-17(25)21-16(12-24-14-19-13-20-24)15-7-5-4-6-8-15/h1,4-8,13-14,16H,3,9-12H2,(H,21,25)
InChIKeyIHHGBXDVZAEJTD-UHFFFAOYSA-N
XLogP2.49
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.49
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-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 97057406
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 43211205
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
(3S)-3-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(3-chlorophenyl)propanoic acid
CID 167829066
(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
N-[3-oxo-3-[[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]amino]propyl]-1H-indole-3-carboxamide
CID 95353191
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94198507
2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 95341586
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide (CID 167889266) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NC(Cn2cncn2)c2ccccc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide?
The InChIKey is IHHGBXDVZAEJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-3-10-18(22-23-18)11-9-17(25)21-16(12-24-14-19-13-20-24)15-7-5-4-6-8-15/h1,4-8,13-14,16H,3,9-12H2,(H,21,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide has a molecular weight of 336.40 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 167889266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).