N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide

C12H16N4O — CID 146075579

IUPACN-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide
SMILESCC#CC(=O)NCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-2-4-11(17)13-8-3-5-10-14-12(16-15-10)9-6-7-9/h9H,3,5-8H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyATZZCKGXFZZRMS-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.75
Rot. Bonds5

About N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide

N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide (PubChem CID 146075579) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide
PubChem CID146075579
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide
SMILESCC#CC(=O)NCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-2-4-11(17)13-8-3-5-10-14-12(16-15-10)9-6-7-9/h9H,3,5-8H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyATZZCKGXFZZRMS-UHFFFAOYSA-N
XLogP0.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 146085891
methyl 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butanoate
CID 50974964
3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-N-propan-2-ylpropan-1-amine
CID 61338736
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]propan-2-amine
CID 61338730
5-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61345746
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]cyclopropanamine
CID 61338146
3-cyclohexyl-5-nonyl-1H-1,2,4-triazole
CID 65427882
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylaniline
CID 53264447
N-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-5,5-dimethyloxolane-2-carboxamide
CID 128592567
4-(5-ethyl-1H-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 61279978
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
tert-butyl 4-[5-(2-aminoethyl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 66486775

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide?
The IUPAC name of N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide (CID 146075579) is N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide.
What is the SMILES notation for N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide?
The canonical SMILES for N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide is CC#CC(=O)NCCCc1nc(C2CC2)n[nH]1.
What is the InChIKey of N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide?
The InChIKey is ATZZCKGXFZZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-4-11(17)13-8-3-5-10-14-12(16-15-10)9-6-7-9/h9H,3,5-8H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide?
N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide has a molecular weight of 232.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]but-2-ynamide is sourced from PubChem (CID 146075579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).