N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

C15H18ClN5O3 — CID 112521514

IUPACN-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCOc1ccc(NC(=O)Cn2cc(NC(=O)C(C)C)nn2)cc1Cl
InChIInChI=1S/C15H18ClN5O3/c1-9(2)15(23)18-13-7-21(20-19-13)8-14(22)17-10-4-5-12(24-3)11(16)6-10/h4-7,9H,8H2,1-3H3,(H,17,22)(H,18,23)
InChIKeyXJKQGERRPMOKNY-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.17
Rot. Bonds6

About N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (PubChem CID 112521514) has the molecular formula C15H18ClN5O3 and a molecular weight of 351.79 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
PubChem CID112521514
Molecular FormulaC15H18ClN5O3
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC NameN-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCOc1ccc(NC(=O)Cn2cc(NC(=O)C(C)C)nn2)cc1Cl
InChIInChI=1S/C15H18ClN5O3/c1-9(2)15(23)18-13-7-21(20-19-13)8-14(22)17-10-4-5-12(24-3)11(16)6-10/h4-7,9H,8H2,1-3H3,(H,17,22)(H,18,23)
InChIKeyXJKQGERRPMOKNY-UHFFFAOYSA-N
XLogP2.17
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-acetamidotriazol-1-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 112521508
N-[1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112520800
2-[4-(2-aminoethyl)triazol-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 116642136
N-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-2-methylpropanamide
CID 112520407
N-[1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525344
N-[1-[2-(1,3-benzothiazol-6-ylamino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112525817
N-[5-(3-chloro-4-methoxyanilino)-2-pyridinyl]-2-methylpropanamide
CID 113033749
N-[1-[2-[2-(2-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112529458
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112521123
2-methyl-N-[1-[2-(2-methylpropylamino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112520071
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (CID 112521514) is N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is COc1ccc(NC(=O)Cn2cc(NC(=O)C(C)C)nn2)cc1Cl.
What is the InChIKey of N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The InChIKey is XJKQGERRPMOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3/c1-9(2)15(23)18-13-7-21(20-19-13)8-14(22)17-10-4-5-12(24-3)11(16)6-10/h4-7,9H,8H2,1-3H3,(H,17,22)(H,18,23).
What are the key properties of N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide has a molecular weight of 351.79 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 112521514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).