1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

C16H17N9O — CID 123514712

IUPAC1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=CC(=C)n1cnc(C(=O)NC2CCN(c3nccn4cnnc34)C2)n1
InChIInChI=1S/C16H17N9O/c1-3-11(2)25-9-18-13(22-25)16(26)20-12-4-6-23(8-12)14-15-21-19-10-24(15)7-5-17-14/h3,5,7,9-10,12H,1-2,4,6,8H2,(H,20,26)
InChIKeyIYMRRKPTEOPNAO-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.38
Rot. Bonds5

About 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide

1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 123514712) has the molecular formula C16H17N9O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID123514712
Molecular FormulaC16H17N9O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESC=CC(=C)n1cnc(C(=O)NC2CCN(c3nccn4cnnc34)C2)n1
InChIInChI=1S/C16H17N9O/c1-3-11(2)25-9-18-13(22-25)16(26)20-12-4-6-23(8-12)14-15-21-19-10-24(15)7-5-17-14/h3,5,7,9-10,12H,1-2,4,6,8H2,(H,20,26)
InChIKeyIYMRRKPTEOPNAO-UHFFFAOYSA-N
XLogP0.38
TPSA106.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-1-penta-1,3-dien-3-yl-1,2,4-triazole-3-carboxamide
CID 123305419
2,4-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 119104884
1-methyl-3-phenyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-5-carboxamide
CID 119104878
1-phenyl-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]imidazole-4-carboxamide
CID 75202556
3-(tetrazol-1-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]benzamide
CID 121022052
2-benzylsulfanyl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]acetamide
CID 119104882
7-methoxy-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 119104873
N-methyl-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)azetidin-3-amine
CID 171326342
8-(4-bromopiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 80673667
N-[(3S)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide
CID 75202692
N-(1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl)-5-phenyl-1,2,4-oxadiazole-3-carboxamide
CID 90187382
8-(4-chloro-3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 114682577

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 123514712) is 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is C=CC(=C)n1cnc(C(=O)NC2CCN(c3nccn4cnnc34)C2)n1.
What is the InChIKey of 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IYMRRKPTEOPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O/c1-3-11(2)25-9-18-13(22-25)16(26)20-12-4-6-23(8-12)14-15-21-19-10-24(15)7-5-17-14/h3,5,7,9-10,12H,1-2,4,6,8H2,(H,20,26).
What are the key properties of 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 123514712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).