phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

C20H16N6O — CID 67450762

IUPACphenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccccn1
InChIInChI=1S/C20H16N6O/c27-19(15-7-2-1-3-8-15)26-20(23-14-17-10-4-5-12-22-17)24-18(25-26)16-9-6-11-21-13-16/h1-13H,14H2,(H,23,24,25)
InChIKeyUZQPKNWFXGLEMM-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.04
Rot. Bonds5

About phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone

phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (PubChem CID 67450762) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
PubChem CID67450762
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Namephenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
SMILESO=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccccn1
InChIInChI=1S/C20H16N6O/c27-19(15-7-2-1-3-8-15)26-20(23-14-17-10-4-5-12-22-17)24-18(25-26)16-9-6-11-21-13-16/h1-13H,14H2,(H,23,24,25)
InChIKeyUZQPKNWFXGLEMM-UHFFFAOYSA-N
XLogP3.04
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CID 11677079
4-[3-Azanyl-6-[1-Methyl-5-(1-Phenylcyclopropyl)-1,2,4-Triazol-3-Yl]pyrazin-2-Yl]benzamide
CID 126480574
1-(4-methylbenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970375
Takeda103A
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N-Benzyl-3-({[5-(Pyridin-4-Yl)-4h-1,2,4-Triazol-3-Yl]methyl}amino)benzamide
CID 11494718
6-methyl-N-(1-phenylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53330913
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
4-(5-((Pyridin-3-ylmethyl)amino)pyrazolo[1,5-a]pyrimidin-3-yl)benzamide
CID 145994823
1-[5-[(4-Fluorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]propan-1-one
CID 3922884
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
US10774086, Example 2
CID 134551579
1-(4-fluorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 972160

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone (CID 67450762) is phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is O=C(c1ccccc1)n1nc(-c2cccnc2)nc1NCc1ccccn1.
What is the InChIKey of phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
The InChIKey is UZQPKNWFXGLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c27-19(15-7-2-1-3-8-15)26-20(23-14-17-10-4-5-12-22-17)24-18(25-26)16-9-6-11-21-13-16/h1-13H,14H2,(H,23,24,25).
What are the key properties of phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone?
phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone has a molecular weight of 356.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-pyridin-3-yl-5-(pyridin-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 67450762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).