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

C13H14N6O2 — CID 91762133

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCc1ccc2nonc2c1
InChIInChI=1S/C13H14N6O2/c20-13(2-1-5-19-9-14-8-16-19)15-7-10-3-4-11-12(6-10)18-21-17-11/h3-4,6,8-9H,1-2,5,7H2,(H,15,20)
InChIKeyMTHSQIQGEUCQOA-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.91
Rot. Bonds6

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

N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 91762133) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID91762133
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)NCc1ccc2nonc2c1
InChIInChI=1S/C13H14N6O2/c20-13(2-1-5-19-9-14-8-16-19)15-7-10-3-4-11-12(6-10)18-21-17-11/h3-4,6,8-9H,1-2,5,7H2,(H,15,20)
InChIKeyMTHSQIQGEUCQOA-UHFFFAOYSA-N
XLogP0.91
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131901507
N-[(3-fluorophenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 47161044
4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
N-(pyridin-3-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 35582382
N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 91793199
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135112950
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 18132322
N-(cyclooctylmethyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042127
N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,2-dimethyl-3-(1,2,4-triazol-1-yl)propanamide
CID 131895612
N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 32627824

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide (CID 91762133) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)NCc1ccc2nonc2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is MTHSQIQGEUCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-13(2-1-5-19-9-14-8-16-19)15-7-10-3-4-11-12(6-10)18-21-17-11/h3-4,6,8-9H,1-2,5,7H2,(H,15,20).
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 286.29 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 91762133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).