N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide

C14H16N6O2 — CID 131895612

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C14H16N6O2/c1-10(6-20-9-15-8-16-20)14(21)19(2)7-11-3-4-12-13(5-11)18-22-17-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyQLOCMTSQSVEPNG-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.11
Rot. Bonds5

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 131895612) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID131895612
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C14H16N6O2/c1-10(6-20-9-15-8-16-20)14(21)19(2)7-11-3-4-12-13(5-11)18-22-17-12/h3-5,8-10H,6-7H2,1-2H3
InChIKeyQLOCMTSQSVEPNG-UHFFFAOYSA-N
XLogP1.11
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,2-dimethyl-N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 90648331
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide
CID 124855083
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 91762133
N-cyclopentyl-2-methyl-N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 50981617
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea
CID 125443170
(2R)-2-[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]-N-methylpropanamide
CID 124751778
1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 95760501
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methylacetamide
CID 118774253
N-[(4-bromophenyl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
CID 60628391
N-(2,1,3-benzoxadiazol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
CID 74247162
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
(3R,6S)-N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-6-(4-methylpentanoylamino)azepane-3-carboxamide
CID 176502898

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide (CID 131895612) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide is CC(Cn1cncn1)C(=O)N(C)Cc1ccc2nonc2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is QLOCMTSQSVEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-10(6-20-9-15-8-16-20)14(21)19(2)7-11-3-4-12-13(5-11)18-22-17-12/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 300.32 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 131895612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).