N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide

C13H16ClN5O — CID 61345497

IUPACN-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide
SMILESCc1nc(C)n(C(C)C(=O)Nc2ccc(N)cc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-7(19-9(3)16-8(2)18-19)13(20)17-12-5-4-10(15)6-11(12)14/h4-7H,15H2,1-3H3,(H,17,20)
InChIKeyYQFOHIMFEIVLDU-UHFFFAOYSA-N
MW293.76 g/mol
LogP2.33
Rot. Bonds3

About N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide

N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide (PubChem CID 61345497) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide
PubChem CID61345497
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC NameN-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide
SMILESCc1nc(C)n(C(C)C(=O)Nc2ccc(N)cc2Cl)n1
InChIInChI=1S/C13H16ClN5O/c1-7(19-9(3)16-8(2)18-19)13(20)17-12-5-4-10(15)6-11(12)14/h4-7H,15H2,1-3H3,(H,17,20)
InChIKeyYQFOHIMFEIVLDU-UHFFFAOYSA-N
XLogP2.33
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide (CID 61345497) is N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide is Cc1nc(C)n(C(C)C(=O)Nc2ccc(N)cc2Cl)n1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide?
The InChIKey is YQFOHIMFEIVLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-7(19-9(3)16-8(2)18-19)13(20)17-12-5-4-10(15)6-11(12)14/h4-7H,15H2,1-3H3,(H,17,20).
What are the key properties of N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide?
N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide has a molecular weight of 293.76 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 61345497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).