N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide

C23H19N7O — CID 135348171

IUPACN-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide
SMILESCC(C)n1cnnc1-c1cccnc1-c1cncc(C#CNC(=O)c2ccccc2)n1
InChIInChI=1S/C23H19N7O/c1-16(2)30-15-27-29-22(30)19-9-6-11-25-21(19)20-14-24-13-18(28-20)10-12-26-23(31)17-7-4-3-5-8-17/h3-9,11,13-16H,1-2H3,(H,26,31)
InChIKeySZJZPRLKLQOGAH-UHFFFAOYSA-N
MW409.45 g/mol
LogP3.12
Rot. Bonds4

About N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide

N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide (PubChem CID 135348171) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide
PubChem CID135348171
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC NameN-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide
SMILESCC(C)n1cnnc1-c1cccnc1-c1cncc(C#CNC(=O)c2ccccc2)n1
InChIInChI=1S/C23H19N7O/c1-16(2)30-15-27-29-22(30)19-9-6-11-25-21(19)20-14-24-13-18(28-20)10-12-26-23(31)17-7-4-3-5-8-17/h3-9,11,13-16H,1-2H3,(H,26,31)
InChIKeySZJZPRLKLQOGAH-UHFFFAOYSA-N
XLogP3.12
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide?
The IUPAC name of N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide (CID 135348171) is N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide.
What is the SMILES notation for N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide?
The canonical SMILES for N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide is CC(C)n1cnnc1-c1cccnc1-c1cncc(C#CNC(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide?
The InChIKey is SZJZPRLKLQOGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c1-16(2)30-15-27-29-22(30)19-9-6-11-25-21(19)20-14-24-13-18(28-20)10-12-26-23(31)17-7-4-3-5-8-17/h3-9,11,13-16H,1-2H3,(H,26,31).
What are the key properties of N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide?
N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide has a molecular weight of 409.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazin-2-yl]ethynyl]benzamide is sourced from PubChem (CID 135348171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).