N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide

C23H21N7O2 — CID 135365505

IUPACN-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
SMILESCC(=O)NCCn1cnnc1-c1cccc(NC(=O)c2ncccc2-c2ccncc2)c1
InChIInChI=1S/C23H21N7O2/c1-16(31)25-12-13-30-15-27-29-22(30)18-4-2-5-19(14-18)28-23(32)21-20(6-3-9-26-21)17-7-10-24-11-8-17/h2-11,14-15H,12-13H2,1H3,(H,25,31)(H,28,32)
InChIKeyJARMLKKHMVBKIW-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.79
Rot. Bonds7

About N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide

N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide (PubChem CID 135365505) has the molecular formula C23H21N7O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
PubChem CID135365505
Molecular FormulaC23H21N7O2
Molecular Weight427.47 g/mol
Exact Mass427.18
IUPAC NameN-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
SMILESCC(=O)NCCn1cnnc1-c1cccc(NC(=O)c2ncccc2-c2ccncc2)c1
InChIInChI=1S/C23H21N7O2/c1-16(31)25-12-13-30-15-27-29-22(30)18-4-2-5-19(14-18)28-23(32)21-20(6-3-9-26-21)17-7-10-24-11-8-17/h2-11,14-15H,12-13H2,1H3,(H,25,31)(H,28,32)
InChIKeyJARMLKKHMVBKIW-UHFFFAOYSA-N
XLogP2.79
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide?
The IUPAC name of N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide (CID 135365505) is N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide is CC(=O)NCCn1cnnc1-c1cccc(NC(=O)c2ncccc2-c2ccncc2)c1.
What is the InChIKey of N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide?
The InChIKey is JARMLKKHMVBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2/c1-16(31)25-12-13-30-15-27-29-22(30)18-4-2-5-19(14-18)28-23(32)21-20(6-3-9-26-21)17-7-10-24-11-8-17/h2-11,14-15H,12-13H2,1H3,(H,25,31)(H,28,32).
What are the key properties of N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide?
N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-acetamidoethyl)-1,2,4-triazol-3-yl]phenyl]-3-pyridin-4-ylpyridine-2-carboxamide is sourced from PubChem (CID 135365505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).