N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride

C15H24Cl2N6O — CID 120566238

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.Cl
InChIInChI=1S/C15H22N6O.2ClH/c1-3-21(4-2)10-14(22)17-12-7-5-11(6-8-12)15-18-13(9-16)19-20-15;;/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,22)(H,18,19,20);2*1H
InChIKeyYEPHIVRCQUWWCG-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.05
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride (PubChem CID 120566238) has the molecular formula C15H24Cl2N6O and a molecular weight of 375.30 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
PubChem CID120566238
Molecular FormulaC15H24Cl2N6O
Molecular Weight375.30 g/mol
Exact Mass374.14
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
SMILESCCN(CC)CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.Cl
InChIInChI=1S/C15H22N6O.2ClH/c1-3-21(4-2)10-14(22)17-12-7-5-11(6-8-12)15-18-13(9-16)19-20-15;;/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,22)(H,18,19,20);2*1H
InChIKeyYEPHIVRCQUWWCG-UHFFFAOYSA-N
XLogP2.05
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.05
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-propoxyacetamide
CID 120566401
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]-2-(2-ethoxyethoxy)acetamide
CID 120567029
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]-3,3,3-trifluoropropanamide
CID 120566433
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-(4-methylphenyl)butanamide;hydrochloride
CID 120567056
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethyl-1,3-thiazol-4-yl)acetamide
CID 120566989
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]-2-(2,2,2-trifluoroethoxy)acetamide;hydrochloride
CID 120566938
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120566722

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride (CID 120566238) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride is CCN(CC)CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride?
The InChIKey is YEPHIVRCQUWWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O.2ClH/c1-3-21(4-2)10-14(22)17-12-7-5-11(6-8-12)15-18-13(9-16)19-20-15;;/h5-8H,3-4,9-10,16H2,1-2H3,(H,17,22)(H,18,19,20);2*1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride has a molecular weight of 375.30 g/mol, XLogP of 2.05, 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-(diethylamino)acetamide;dihydrochloride is sourced from PubChem (CID 120566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).