N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide

C13H14ClN5O2 — CID 112521123

IUPACN-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
SMILESCCC(=O)Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H14ClN5O2/c1-2-12(20)16-11-7-19(18-17-11)8-13(21)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,21)(H,16,20)
InChIKeyPMOZMTXVSQYGBJ-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.92
Rot. Bonds5

About N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide

N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide (PubChem CID 112521123) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
PubChem CID112521123
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC NameN-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
SMILESCCC(=O)Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H14ClN5O2/c1-2-12(20)16-11-7-19(18-17-11)8-13(21)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,21)(H,16,20)
InChIKeyPMOZMTXVSQYGBJ-UHFFFAOYSA-N
XLogP1.92
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[4-(methanesulfonamido)triazol-1-yl]acetamide
CID 112521121
2-[4-(1-aminopropyl)triazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 106227786
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
N-[1-[2-oxo-2-(propan-2-ylamino)ethyl]triazol-4-yl]propanamide
CID 112520034
N-[1-[2-(1H-indol-5-ylamino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112526094
N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]cyclopropanecarboxamide
CID 112525391
N-(3,5-dichlorophenyl)-2-[4-(dimethylcarbamoylamino)triazol-1-yl]acetamide
CID 112525388
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
N-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-2-methylpropanamide
CID 112520407
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038
N-(3-ethylphenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80742856
N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525344

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide?
The IUPAC name of N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide (CID 112521123) is N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide.
What is the SMILES notation for N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide?
The canonical SMILES for N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide is CCC(=O)Nc1cn(CC(=O)Nc2cccc(Cl)c2)nn1.
What is the InChIKey of N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide?
The InChIKey is PMOZMTXVSQYGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-2-12(20)16-11-7-19(18-17-11)8-13(21)15-10-5-3-4-9(14)6-10/h3-7H,2,8H2,1H3,(H,15,21)(H,16,20).
What are the key properties of N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide?
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide has a molecular weight of 307.74 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide is sourced from PubChem (CID 112521123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).