N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C20H20ClN5O2 — CID 86832361

IUPACN-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13(19(27)22-12-15-6-4-3-5-7-15)23-20(28)18-24-14(2)26(25-18)17-10-8-16(21)9-11-17/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyYFPHHQYELNUHNI-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.66
Rot. Bonds6

About N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 86832361) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID86832361
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NC(C)C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13(19(27)22-12-15-6-4-3-5-7-15)23-20(28)18-24-14(2)26(25-18)17-10-8-16(21)9-11-17/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyYFPHHQYELNUHNI-UHFFFAOYSA-N
XLogP2.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
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1-(4-chlorophenyl)-5-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]-1,2,4-triazole-3-carboxamide
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1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
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5-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 86832361) is N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NC(C)C(=O)NCc2ccccc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is YFPHHQYELNUHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-13(19(27)22-12-15-6-4-3-5-7-15)23-20(28)18-24-14(2)26(25-18)17-10-8-16(21)9-11-17/h3-11,13H,12H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzylamino)-1-oxopropan-2-yl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86832361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).