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

C20H19Cl2N5O3 — CID 56523907

IUPAC2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C)NC(=O)c3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O3/c1-11(24-20(29)14-4-3-5-15(21)17(14)22)19(28)23-10-16-25-18(27-26-16)12-6-8-13(30-2)9-7-12/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyDTWAXKQZRIKSNF-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.22
Rot. Bonds7

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

2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 56523907) has the molecular formula C20H19Cl2N5O3 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID56523907
Molecular FormulaC20H19Cl2N5O3
Molecular Weight448.31 g/mol
Exact Mass447.09
IUPAC Name2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C(C)NC(=O)c3cccc(Cl)c3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O3/c1-11(24-20(29)14-4-3-5-15(21)17(14)22)19(28)23-10-16-25-18(27-26-16)12-6-8-13(30-2)9-7-12/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27)
InChIKeyDTWAXKQZRIKSNF-UHFFFAOYSA-N
XLogP3.22
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 56524284
3-(2,3-dichlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56523967
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide;hydrochloride
CID 119319166
N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 56524387
2-(1,3-dioxoisoindol-2-yl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3-methylbutanamide
CID 56524394
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 56524656
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
2,3-dichloro-N-[1-[(2-methoxynaphthalen-1-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 55738713
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
2,3-dichloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 55740277
benzyl N-[(2S)-1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56524665
2-(4-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylpropanamide
CID 56524266

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide (CID 56523907) is 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide is COc1ccc(-c2n[nH]c(CNC(=O)C(C)NC(=O)c3cccc(Cl)c3Cl)n2)cc1.
What is the InChIKey of 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is DTWAXKQZRIKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3/c1-11(24-20(29)14-4-3-5-15(21)17(14)22)19(28)23-10-16-25-18(27-26-16)12-6-8-13(30-2)9-7-12/h3-9,11H,10H2,1-2H3,(H,23,28)(H,24,29)(H,25,26,27).
What are the key properties of 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide?
2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 448.31 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[1-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 56523907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).