N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide

C13H15ClN4O2 — CID 82202046

IUPACN-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)n2cc(CO)nn2)cc1Cl
InChIInChI=1S/C13H15ClN4O2/c1-8-3-4-10(5-12(8)14)15-13(20)9(2)18-6-11(7-19)16-17-18/h3-6,9,19H,7H2,1-2H3,(H,15,20)
InChIKeyRKYHUHJKVVFGSB-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.93
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide

N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide (PubChem CID 82202046) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
PubChem CID82202046
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
SMILESCc1ccc(NC(=O)C(C)n2cc(CO)nn2)cc1Cl
InChIInChI=1S/C13H15ClN4O2/c1-8-3-4-10(5-12(8)14)15-13(20)9(2)18-6-11(7-19)16-17-18/h3-6,9,19H,7H2,1-2H3,(H,15,20)
InChIKeyRKYHUHJKVVFGSB-UHFFFAOYSA-N
XLogP1.93
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
2-[4-(hydroxymethyl)triazol-1-yl]-N-(2-methoxyphenyl)propanamide
CID 82202035
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-(3-chloro-4-methylphenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358486
N-cyclohexyl-2-[4-(hydroxymethyl)triazol-1-yl]propanamide
CID 62401094
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
CID 122577489
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009
N-(3-chloro-4-methylphenyl)-2-[4-(ethylaminomethyl)triazol-1-yl]acetamide
CID 66194085
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-phenylpropanamide
CID 124938277
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
N-(3-chloro-4-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 82155229
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide (CID 82202046) is N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide is Cc1ccc(NC(=O)C(C)n2cc(CO)nn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide?
The InChIKey is RKYHUHJKVVFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-8-3-4-10(5-12(8)14)15-13(20)9(2)18-6-11(7-19)16-17-18/h3-6,9,19H,7H2,1-2H3,(H,15,20).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide?
N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide has a molecular weight of 294.74 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-(hydroxymethyl)triazol-1-yl]propanamide is sourced from PubChem (CID 82202046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).