1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide

C20H20ClN5O2 — CID 18153239

IUPAC1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20ClN5O2/c21-16-7-4-8-17(19(16)25-9-11-28-12-10-25)22-20(27)18-14-26(24-23-18)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,22,27)
InChIKeyNSZHVQHBWUOPOA-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.07
Rot. Bonds5

About 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide

1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide (PubChem CID 18153239) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide
PubChem CID18153239
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1N1CCOCC1)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H20ClN5O2/c21-16-7-4-8-17(19(16)25-9-11-28-12-10-25)22-20(27)18-14-26(24-23-18)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,22,27)
InChIKeyNSZHVQHBWUOPOA-UHFFFAOYSA-N
XLogP3.07
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 31242447
1-benzyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 39249339
N-(3-chloro-2-morpholin-4-ylphenyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 126811432
3,4-dichloro-N-(3-chloro-2-morpholin-4-ylphenyl)benzamide
CID 3478748
1-benzyl-N-(2,3-dimethylphenyl)triazole-4-carboxamide
CID 18146607
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
N-(3-chloro-2-morpholin-4-ylphenyl)-2-fluorobenzamide
CID 952438
N-(3-chloro-2-morpholin-4-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 131960632
5-bromo-N-(3-chloro-2-morpholin-4-ylphenyl)furan-2-carboxamide
CID 1017993
N-benzyl-3-chloro-2-morpholin-4-ylaniline
CID 91674334
2-chloro-N-(3-chloro-2-morpholin-4-ylphenyl)-5-iodobenzamide
CID 3968174
N-(3-chloro-2-morpholin-4-ylphenyl)-2-hydroxy-2-phenylacetamide
CID 111432211

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide (CID 18153239) is 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide is O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide?
The InChIKey is NSZHVQHBWUOPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-16-7-4-8-17(19(16)25-9-11-28-12-10-25)22-20(27)18-14-26(24-23-18)13-15-5-2-1-3-6-15/h1-8,14H,9-13H2,(H,22,27).
What are the key properties of 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide?
1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-chloro-2-morpholin-4-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 18153239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).