[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C22H19N5O2 — CID 2983598

IUPAC[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-29-19-12-6-5-11-18(19)21(28)27-22(24-14-16-8-3-2-4-9-16)25-20(26-27)17-10-7-13-23-15-17/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeySXAWRGSTFBQBIN-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.65
Rot. Bonds6

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

[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 2983598) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID2983598
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIInChI=1S/C22H19N5O2/c1-29-19-12-6-5-11-18(19)21(28)27-22(24-14-16-8-3-2-4-9-16)25-20(26-27)17-10-7-13-23-15-17/h2-13,15H,14H2,1H3,(H,24,25,26)
InChIKeySXAWRGSTFBQBIN-UHFFFAOYSA-N
XLogP3.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 2983598) is [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is SXAWRGSTFBQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-29-19-12-6-5-11-18(19)21(28)27-22(24-14-16-8-3-2-4-9-16)25-20(26-27)17-10-7-13-23-15-17/h2-13,15H,14H2,1H3,(H,24,25,26).
What are the key properties of [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 385.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-pyridin-3-yl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 2983598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).