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

C15H22ClN5O — CID 120566330

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)CCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C15H21N5O.ClH/c1-10(2)3-8-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7,10H,3,8-9,16H2,1-2H3,(H,17,21)(H,18,19,20);1H
InChIKeyCDOYPHIVYHYIBD-UHFFFAOYSA-N
MW323.83 g/mol
LogP2.73
Rot. Bonds6

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride (PubChem CID 120566330) has the molecular formula C15H22ClN5O and a molecular weight of 323.83 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
PubChem CID120566330
Molecular FormulaC15H22ClN5O
Molecular Weight323.83 g/mol
Exact Mass323.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)CCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C15H21N5O.ClH/c1-10(2)3-8-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7,10H,3,8-9,16H2,1-2H3,(H,17,21)(H,18,19,20);1H
InChIKeyCDOYPHIVYHYIBD-UHFFFAOYSA-N
XLogP2.73
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 52.73
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]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
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]-4-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
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-cyclopentylpropanamide;hydrochloride
CID 120566582
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-(2,4-dimethylphenyl)propanamide;hydrochloride
CID 120566818
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]-2-(4-propan-2-ylphenoxy)acetamide
CID 120566691
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120566722
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 120566883
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]-4-methylpentanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride (CID 120566330) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride is CC(C)CCC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride?
The InChIKey is CDOYPHIVYHYIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.ClH/c1-10(2)3-8-14(21)17-12-6-4-11(5-7-12)15-18-13(9-16)19-20-15;/h4-7,10H,3,8-9,16H2,1-2H3,(H,17,21)(H,18,19,20);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride has a molecular weight of 323.83 g/mol, XLogP of 2.73, 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]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 120566330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).