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

C18H18N4O2 — CID 123368685

IUPAC[5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-13-20-18(19-12-14-8-4-3-5-9-14)22(21-13)17(23)15-10-6-7-11-16(15)24-2/h3-11H,12H2,1-2H3,(H,19,20,21)
InChIKeyNIVCOQNICOAESE-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.90
Rot. Bonds5

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

[5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 123368685) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID123368685
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name[5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(C)nc1NCc1ccccc1
InChIInChI=1S/C18H18N4O2/c1-13-20-18(19-12-14-8-4-3-5-9-14)22(21-13)17(23)15-10-6-7-11-16(15)24-2/h3-11H,12H2,1-2H3,(H,19,20,21)
InChIKeyNIVCOQNICOAESE-UHFFFAOYSA-N
XLogP2.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 123368685) is [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(C)nc1NCc1ccccc1.
What is the InChIKey of [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is NIVCOQNICOAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13-20-18(19-12-14-8-4-3-5-9-14)22(21-13)17(23)15-10-6-7-11-16(15)24-2/h3-11H,12H2,1-2H3,(H,19,20,21).
What are the key properties of [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 322.37 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)-3-methyl-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 123368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).