N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide

C13H13ClN4O2 — CID 82202006

IUPACN-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide
SMILESCc1c(C=O)nnn1C(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-8-12(7-19)16-17-18(8)9(2)13(20)15-11-5-3-10(14)4-6-11/h3-7,9H,1-2H3,(H,15,20)
InChIKeyPNZGKNXNLPIQBI-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.25
Rot. Bonds4

About N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide

N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide (PubChem CID 82202006) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide
PubChem CID82202006
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC NameN-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide
SMILESCc1c(C=O)nnn1C(C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN4O2/c1-8-12(7-19)16-17-18(8)9(2)13(20)15-11-5-3-10(14)4-6-11/h3-7,9H,1-2H3,(H,15,20)
InChIKeyPNZGKNXNLPIQBI-UHFFFAOYSA-N
XLogP2.25
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-5-methyltriazol-1-yl)-N-(4-methylphenyl)propanamide
CID 82201976
2-[4-(aminomethyl)-5-methyltriazol-1-yl]-N-(4-chlorophenyl)propanamide
CID 82202007
3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194760
2-(4-cyano-5-methyltriazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 82202011
N-(4-chlorophenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 121079706
1-(1-anilino-1-oxopropan-2-yl)-5-methyltriazole-4-carboxamide
CID 82201974
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902730
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
N-(4-chlorophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 51245310
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19533594

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide (CID 82202006) is N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide is Cc1c(C=O)nnn1C(C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide?
The InChIKey is PNZGKNXNLPIQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8-12(7-19)16-17-18(8)9(2)13(20)15-11-5-3-10(14)4-6-11/h3-7,9H,1-2H3,(H,15,20).
What are the key properties of N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide?
N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide has a molecular weight of 292.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide is sourced from PubChem (CID 82202006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).