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

C16H22ClN5O — CID 120566270

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CCC3CCC3)cc2)n[nH]1
InChIInChI=1S/C16H21N5O.ClH/c17-10-14-19-16(21-20-14)12-5-7-13(8-6-12)18-15(22)9-4-11-2-1-3-11;/h5-8,11H,1-4,9-10,17H2,(H,18,22)(H,19,20,21);1H
InChIKeyCWHFUUFJNDHMME-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.87
Rot. Bonds6

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride (PubChem CID 120566270) has the molecular formula C16H22ClN5O and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
PubChem CID120566270
Molecular FormulaC16H22ClN5O
Molecular Weight335.84 g/mol
Exact Mass335.15
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride
SMILESCl.NCc1nc(-c2ccc(NC(=O)CCC3CCC3)cc2)n[nH]1
InChIInChI=1S/C16H21N5O.ClH/c17-10-14-19-16(21-20-14)12-5-7-13(8-6-12)18-15(22)9-4-11-2-1-3-11;/h5-8,11H,1-4,9-10,17H2,(H,18,22)(H,19,20,21);1H
InChIKeyCWHFUUFJNDHMME-UHFFFAOYSA-N
XLogP2.87
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.87
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]-3-cyclopentylpropanamide;hydrochloride
CID 120566582
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
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]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
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-(8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 122081209
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-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
N-[4-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]anilino]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120566792
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120566938

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride (CID 120566270) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride is Cl.NCc1nc(-c2ccc(NC(=O)CCC3CCC3)cc2)n[nH]1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride?
The InChIKey is CWHFUUFJNDHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.ClH/c17-10-14-19-16(21-20-14)12-5-7-13(8-6-12)18-15(22)9-4-11-2-1-3-11;/h5-8,11H,1-4,9-10,17H2,(H,18,22)(H,19,20,21);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-cyclobutylpropanamide;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 2.87, 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-cyclobutylpropanamide;hydrochloride is sourced from PubChem (CID 120566270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).