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

C19H28ClN5O2 — CID 120567004

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
SMILESCCC(OC1CCCCC1)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-2-16(26-15-6-4-3-5-7-15)19(25)21-14-10-8-13(9-11-14)18-22-17(12-20)23-24-18;/h8-11,15-16H,2-7,12,20H2,1H3,(H,21,25)(H,22,23,24);1H
InChIKeyJKWDTFDTSGDGMM-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.42
Rot. Bonds7

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride (PubChem CID 120567004) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
PubChem CID120567004
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride
SMILESCCC(OC1CCCCC1)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-2-16(26-15-6-4-3-5-7-15)19(25)21-14-10-8-13(9-11-14)18-22-17(12-20)23-24-18;/h8-11,15-16H,2-7,12,20H2,1H3,(H,21,25)(H,22,23,24);1H
InChIKeyJKWDTFDTSGDGMM-UHFFFAOYSA-N
XLogP3.42
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.42
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]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cycloheptylacetamide;hydrochloride
CID 120566812
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]bicyclo[3.1.0]hexane-6-carboxamide
CID 120566495
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-(oxolan-2-ylmethoxy)propanamide
CID 120566641
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]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]oxane-2-carboxamide
CID 120566581
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]-2-ethylsulfanyl-3-methylbutanamide
CID 120566631

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride (CID 120567004) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride is CCC(OC1CCCCC1)C(=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]-2-cyclohexyloxybutanamide;hydrochloride?
The InChIKey is JKWDTFDTSGDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/c1-2-16(26-15-6-4-3-5-7-15)19(25)21-14-10-8-13(9-11-14)18-22-17(12-20)23-24-18;/h8-11,15-16H,2-7,12,20H2,1H3,(H,21,25)(H,22,23,24);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-cyclohexyloxybutanamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 3.42, 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]-2-cyclohexyloxybutanamide;hydrochloride is sourced from PubChem (CID 120567004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).