5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride

C18H25ClN6O2 — CID 120629308

IUPAC5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-13-6-7-14(19)10-15(13)17(26)21-18-20-12-24(22-18)11-16(25)23-8-4-2-3-5-9-23;/h6-7,10,12H,2-5,8-9,11,19H2,1H3,(H,21,22,26);1H
InChIKeyOSUNOFMLZLUNIJ-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.25
Rot. Bonds4

About 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride

5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride (PubChem CID 120629308) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
PubChem CID120629308
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(N)cc1C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-13-6-7-14(19)10-15(13)17(26)21-18-20-12-24(22-18)11-16(25)23-8-4-2-3-5-9-23;/h6-7,10,12H,2-5,8-9,11,19H2,1H3,(H,21,22,26);1H
InChIKeyOSUNOFMLZLUNIJ-UHFFFAOYSA-N
XLogP2.25
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
CID 119762713
N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
CID 120628975
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
5-amino-2-methyl-N-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-4-yl]benzamide;hydrochloride
CID 120635586
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
CID 167744528
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120645609
5-amino-2-methyl-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 120621130
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 166211858
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
4-methyl-N-[1-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-triazol-3-yl]benzamide
CID 46270543
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119311390

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride?
The IUPAC name of 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride (CID 120629308) is 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride is Cc1ccc(N)cc1C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1.Cl.
What is the InChIKey of 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride?
The InChIKey is OSUNOFMLZLUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.ClH/c1-13-6-7-14(19)10-15(13)17(26)21-18-20-12-24(22-18)11-16(25)23-8-4-2-3-5-9-23;/h6-7,10,12H,2-5,8-9,11,19H2,1H3,(H,21,22,26);1H.
What are the key properties of 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride?
5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 120629308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).