(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

C22H20N6O — CID 97283340

IUPAC(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESO=C(C[C@@H](c1ccccc1)c1ccccn1)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C22H20N6O/c29-21(25-15-20-26-22(28-27-20)17-9-12-23-13-10-17)14-18(16-6-2-1-3-7-16)19-8-4-5-11-24-19/h1-13,18H,14-15H2,(H,25,29)(H,26,27,28)/t18-/m0/s1
InChIKeyFILWDQIDRDOEBE-SFHVURJKSA-N
MW384.44 g/mol
LogP3.10
Rot. Bonds7

About (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide

(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (PubChem CID 97283340) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
PubChem CID97283340
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
SMILESO=C(C[C@@H](c1ccccc1)c1ccccn1)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C22H20N6O/c29-21(25-15-20-26-22(28-27-20)17-9-12-23-13-10-17)14-18(16-6-2-1-3-7-16)19-8-4-5-11-24-19/h1-13,18H,14-15H2,(H,25,29)(H,26,27,28)/t18-/m0/s1
InChIKeyFILWDQIDRDOEBE-SFHVURJKSA-N
XLogP3.10
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The IUPAC name of (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide (CID 97283340) is (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide.
What is the SMILES notation for (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The canonical SMILES for (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is O=C(C[C@@H](c1ccccc1)c1ccccn1)NCc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
The InChIKey is FILWDQIDRDOEBE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N6O/c29-21(25-15-20-26-22(28-27-20)17-9-12-23-13-10-17)14-18(16-6-2-1-3-7-16)19-8-4-5-11-24-19/h1-13,18H,14-15H2,(H,25,29)(H,26,27,28)/t18-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide?
(3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide has a molecular weight of 384.44 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-pyridin-2-yl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide is sourced from PubChem (CID 97283340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).