N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide

C12H16N4O — CID 163613829

IUPACN-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide
SMILESCCC(=O)NCC1=CC(n2cncn2)CC=C1
InChIInChI=1S/C12H16N4O/c1-2-12(17)14-7-10-4-3-5-11(6-10)16-9-13-8-15-16/h3-4,6,8-9,11H,2,5,7H2,1H3,(H,14,17)
InChIKeyHIGOKIHWNGHOCX-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.23
Rot. Bonds4

About N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide

N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide (PubChem CID 163613829) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide
PubChem CID163613829
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide
SMILESCCC(=O)NCC1=CC(n2cncn2)CC=C1
InChIInChI=1S/C12H16N4O/c1-2-12(17)14-7-10-4-3-5-11(6-10)16-9-13-8-15-16/h3-4,6,8-9,11H,2,5,7H2,1H3,(H,14,17)
InChIKeyHIGOKIHWNGHOCX-UHFFFAOYSA-N
XLogP1.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide?
The IUPAC name of N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide (CID 163613829) is N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide.
What is the SMILES notation for N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide?
The canonical SMILES for N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide is CCC(=O)NCC1=CC(n2cncn2)CC=C1.
What is the InChIKey of N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide?
The InChIKey is HIGOKIHWNGHOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-12(17)14-7-10-4-3-5-11(6-10)16-9-13-8-15-16/h3-4,6,8-9,11H,2,5,7H2,1H3,(H,14,17).
What are the key properties of N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide?
N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide has a molecular weight of 232.29 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]methyl]propanamide is sourced from PubChem (CID 163613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).