1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine

C14H18N6O — CID 77090869

IUPAC1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CN(C)Cc1cccc2nonc12
InChIInChI=1S/C14H18N6O/c1-3-7-20-10-15-16-13(20)9-19(2)8-11-5-4-6-12-14(11)18-21-17-12/h4-6,10H,3,7-9H2,1-2H3
InChIKeyZBKMPAPLJATDSW-UHFFFAOYSA-N
MW286.34 g/mol
LogP1.86
Rot. Bonds6

About 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 77090869) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID77090869
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCCCn1cnnc1CN(C)Cc1cccc2nonc12
InChIInChI=1S/C14H18N6O/c1-3-7-20-10-15-16-13(20)9-19(2)8-11-5-4-6-12-14(11)18-21-17-12/h4-6,10H,3,7-9H2,1-2H3
InChIKeyZBKMPAPLJATDSW-UHFFFAOYSA-N
XLogP1.86
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 77090869) is 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is CCCn1cnnc1CN(C)Cc1cccc2nonc12.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is ZBKMPAPLJATDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-3-7-20-10-15-16-13(20)9-19(2)8-11-5-4-6-12-14(11)18-21-17-12/h4-6,10H,3,7-9H2,1-2H3.
What are the key properties of 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 286.34 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-yl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 77090869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).