7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride

C17H26ClN5O2 — CID 119776049

IUPAC7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCCCCCN)n2)cc1.Cl
InChIInChI=1S/C17H25N5O2.ClH/c1-24-14-9-7-13(8-10-14)17-20-15(21-22-17)12-19-16(23)6-4-2-3-5-11-18;/h7-10H,2-6,11-12,18H2,1H3,(H,19,23)(H,20,21,22);1H
InChIKeySAKWCSAUFHAYOH-UHFFFAOYSA-N
MW367.88 g/mol
LogP2.43
Rot. Bonds10

About 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride

7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride (PubChem CID 119776049) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride.

Molecular Properties

Compound Name7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
PubChem CID119776049
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCCCCCN)n2)cc1.Cl
InChIInChI=1S/C17H25N5O2.ClH/c1-24-14-9-7-13(8-10-14)17-20-15(21-22-17)12-19-16(23)6-4-2-3-5-11-18;/h7-10H,2-6,11-12,18H2,1H3,(H,19,23)(H,20,21,22);1H
InChIKeySAKWCSAUFHAYOH-UHFFFAOYSA-N
XLogP2.43
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
CID 56524620
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-(methylamino)butanamide;hydrochloride
CID 119769685
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxo-4-(4-propylphenyl)butanamide
CID 56524362
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 56524003
2-(2-aminoethyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631147
4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56524759
1-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclohexane-1-carboxamide
CID 119319187
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
3-(2,3-dichlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56523967

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride?
The IUPAC name of 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride (CID 119776049) is 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride.
What is the SMILES notation for 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride?
The canonical SMILES for 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride is COc1ccc(-c2n[nH]c(CNC(=O)CCCCCCN)n2)cc1.Cl.
What is the InChIKey of 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride?
The InChIKey is SAKWCSAUFHAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.ClH/c1-24-14-9-7-13(8-10-14)17-20-15(21-22-17)12-19-16(23)6-4-2-3-5-11-18;/h7-10H,2-6,11-12,18H2,1H3,(H,19,23)(H,20,21,22);1H.
What are the key properties of 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride?
7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride is sourced from PubChem (CID 119776049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).