N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide

C13H15ClN4O3 — CID 24665966

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2cncn2)c(OC)cc1Cl
InChIInChI=1S/C13H15ClN4O3/c1-20-11-6-10(12(21-2)5-9(11)14)17-13(19)3-4-18-8-15-7-16-18/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeySZYFQNZDRCHMHD-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.98
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 24665966) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID24665966
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1cc(NC(=O)CCn2cncn2)c(OC)cc1Cl
InChIInChI=1S/C13H15ClN4O3/c1-20-11-6-10(12(21-2)5-9(11)14)17-13(19)3-4-18-8-15-7-16-18/h5-8H,3-4H2,1-2H3,(H,17,19)
InChIKeySZYFQNZDRCHMHD-UHFFFAOYSA-N
XLogP1.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide (CID 24665966) is N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide is COc1cc(NC(=O)CCn2cncn2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is SZYFQNZDRCHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c1-20-11-6-10(12(21-2)5-9(11)14)17-13(19)3-4-18-8-15-7-16-18/h5-8H,3-4H2,1-2H3,(H,17,19).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 310.74 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 24665966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).