N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide

C13H16N4O — CID 71917335

IUPACN-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide
SMILESCn1ncnc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C13H16N4O/c1-17-13(14-10-15-17)16-12(18)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16,18)
InChIKeyTXTCMWBFUIGZMU-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.78
Rot. Bonds5

About N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide

N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide (PubChem CID 71917335) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide
PubChem CID71917335
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide
SMILESCn1ncnc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C13H16N4O/c1-17-13(14-10-15-17)16-12(18)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16,18)
InChIKeyTXTCMWBFUIGZMU-UHFFFAOYSA-N
XLogP1.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide?
The IUPAC name of N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide (CID 71917335) is N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide.
What is the SMILES notation for N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide?
The canonical SMILES for N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide is Cn1ncnc1NC(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide?
The InChIKey is TXTCMWBFUIGZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17-13(14-10-15-17)16-12(18)9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,14,15,16,18).
What are the key properties of N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide?
N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide has a molecular weight of 244.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide is sourced from PubChem (CID 71917335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).