3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide

C12H14N4O2 — CID 3499311

IUPAC3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H14N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17)
InChIKeyDKEYMLOSJMPVPF-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.99
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide

3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide (PubChem CID 3499311) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide
PubChem CID3499311
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccc(CCC(=O)Nn2cnnc2)cc1
InChIInChI=1S/C12H14N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17)
InChIKeyDKEYMLOSJMPVPF-UHFFFAOYSA-N
XLogP0.99
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide (CID 3499311) is 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide is COc1ccc(CCC(=O)Nn2cnnc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide?
The InChIKey is DKEYMLOSJMPVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-11-5-2-10(3-6-11)4-7-12(17)15-16-8-13-14-9-16/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,17).
What are the key properties of 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide?
3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide has a molecular weight of 246.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 3499311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).