4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide

C21H22ClN5O3 — CID 56524620

IUPAC4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCCNC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-30-17-10-6-14(7-11-17)20-25-18(26-27-20)13-24-19(28)3-2-12-23-21(29)15-4-8-16(22)9-5-15/h4-11H,2-3,12-13H2,1H3,(H,23,29)(H,24,28)(H,25,26,27)
InChIKeyJDVNMJHPMLFYMO-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.96
Rot. Bonds9

About 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide (PubChem CID 56524620) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
PubChem CID56524620
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)CCCNC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H22ClN5O3/c1-30-17-10-6-14(7-11-17)20-25-18(26-27-20)13-24-19(28)3-2-12-23-21(29)15-4-8-16(22)9-5-15/h4-11H,2-3,12-13H2,1H3,(H,23,29)(H,24,28)(H,25,26,27)
InChIKeyJDVNMJHPMLFYMO-UHFFFAOYSA-N
XLogP2.96
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide with MolForge

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Related Compounds

7-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]heptanamide;hydrochloride
CID 119776049
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
2-[(4-chlorophenyl)methylsulfanyl]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 56524643
4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 17432466
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
4-(5-chlorothiophen-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-oxobutanamide
CID 56524759
4-(2-ethoxyphenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]butanamide
CID 56524435
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
3-(2,3-dichlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56523967
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide (CID 56524620) is 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)CCCNC(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide?
The InChIKey is JDVNMJHPMLFYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-30-17-10-6-14(7-11-17)20-25-18(26-27-20)13-24-19(28)3-2-12-23-21(29)15-4-8-16(22)9-5-15/h4-11H,2-3,12-13H2,1H3,(H,23,29)(H,24,28)(H,25,26,27).
What are the key properties of 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide has a molecular weight of 427.89 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 56524620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).