N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride

C20H24ClN5O — CID 120566818

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)c1.Cl
InChIInChI=1S/C20H23N5O.ClH/c1-13-3-4-15(14(2)11-13)7-10-19(26)22-17-8-5-16(6-9-17)20-23-18(12-21)24-25-20;/h3-6,8-9,11H,7,10,12,21H2,1-2H3,(H,22,26)(H,23,24,25);1H
InChIKeyASERTNOOSSXQKQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.54
Rot. Bonds6

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride (PubChem CID 120566818) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride
PubChem CID120566818
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)c1.Cl
InChIInChI=1S/C20H23N5O.ClH/c1-13-3-4-15(14(2)11-13)7-10-19(26)22-17-8-5-16(6-9-17)20-23-18(12-21)24-25-20;/h3-6,8-9,11H,7,10,12,21H2,1-2H3,(H,22,26)(H,23,24,25);1H
InChIKeyASERTNOOSSXQKQ-UHFFFAOYSA-N
XLogP3.54
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120566722
N-[4-(carbamoylamino)phenyl]-3-(2,4-dimethylphenyl)propanamide
CID 33155134
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
CID 120566270
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride
CID 120566684
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride (CID 120566818) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride is Cc1ccc(CCC(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c(C)c1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride?
The InChIKey is ASERTNOOSSXQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.ClH/c1-13-3-4-15(14(2)11-13)7-10-19(26)22-17-8-5-16(6-9-17)20-23-18(12-21)24-25-20;/h3-6,8-9,11H,7,10,12,21H2,1-2H3,(H,22,26)(H,23,24,25);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride has a molecular weight of 385.90 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(2,4-dimethylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 120566818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).