N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

C21H18ClN5O2 — CID 50753136

IUPACN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C21H18ClN5O2/c1-13-14(2)23-20-24-21(25-27(20)18(13)28)26(12-15-8-10-17(22)11-9-15)19(29)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,23,24,25)
InChIKeyPBCNFTJDHCRKQU-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.53
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide

N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (PubChem CID 50753136) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
PubChem CID50753136
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
SMILESCc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)[nH]n2c(=O)c1C
InChIInChI=1S/C21H18ClN5O2/c1-13-14(2)23-20-24-21(25-27(20)18(13)28)26(12-15-8-10-17(22)11-9-15)19(29)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,23,24,25)
InChIKeyPBCNFTJDHCRKQU-UHFFFAOYSA-N
XLogP3.53
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide (CID 50753136) is N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is Cc1nc2nc(N(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)[nH]n2c(=O)c1C.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
The InChIKey is PBCNFTJDHCRKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-13-14(2)23-20-24-21(25-27(20)18(13)28)26(12-15-8-10-17(22)11-9-15)19(29)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,23,24,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide?
N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide has a molecular weight of 407.86 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide is sourced from PubChem (CID 50753136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).