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

C22H24ClN5O2 — CID 120566684

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2)n[nH]1
InChIInChI=1S/C22H23N5O2.ClH/c23-13-20-25-22(27-26-20)15-6-8-18(9-7-15)24-21(29)11-10-19(28)17-5-4-14-2-1-3-16(14)12-17;/h4-9,12H,1-3,10-11,13,23H2,(H,24,29)(H,25,26,27);1H
InChIKeyWEPYFPSMVXOMMO-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.44
Rot. Bonds7

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride (PubChem CID 120566684) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride
PubChem CID120566684
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2)n[nH]1
InChIInChI=1S/C22H23N5O2.ClH/c23-13-20-25-22(27-26-20)15-6-8-18(9-7-15)24-21(29)11-10-19(28)17-5-4-14-2-1-3-16(14)12-17;/h4-9,12H,1-3,10-11,13,23H2,(H,24,29)(H,25,26,27);1H
InChIKeyWEPYFPSMVXOMMO-UHFFFAOYSA-N
XLogP3.44
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclopentylpropanamide;hydrochloride
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N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
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N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
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4-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]benzamide
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N-(6-amino-3-pyridinyl)-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride
CID 119515209
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]-2-cycloheptylacetamide;hydrochloride
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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]-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]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride?
The IUPAC name of 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) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride is Cl.NCc1nc(-c2ccc(NC(=O)CCC(=O)c3ccc4c(c3)CCC4)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride?
The InChIKey is WEPYFPSMVXOMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2.ClH/c23-13-20-25-22(27-26-20)15-6-8-18(9-7-15)24-21(29)11-10-19(28)17-5-4-14-2-1-3-16(14)12-17;/h4-9,12H,1-3,10-11,13,23H2,(H,24,29)(H,25,26,27);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride has a molecular weight of 425.92 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 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-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 120566684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).