N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C24H29N7OS — CID 34078153

IUPACN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3ccnn3Cc3ccc(C(C)(C)C)cc3)c(C)n2n1
InChIInChI=1S/C24H29N7OS/c1-15-19(16(2)31-22(26-15)28-23(29-31)33-6)13-21(32)27-20-11-12-25-30(20)14-17-7-9-18(10-8-17)24(3,4)5/h7-12H,13-14H2,1-6H3,(H,27,32)
InChIKeyQBZXDSIPQDTIKY-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.19
Rot. Bonds6

About N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 34078153) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
PubChem CID34078153
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
SMILESCSc1nc2nc(C)c(CC(=O)Nc3ccnn3Cc3ccc(C(C)(C)C)cc3)c(C)n2n1
InChIInChI=1S/C24H29N7OS/c1-15-19(16(2)31-22(26-15)28-23(29-31)33-6)13-21(32)27-20-11-12-25-30(20)14-17-7-9-18(10-8-17)24(3,4)5/h7-12H,13-14H2,1-6H3,(H,27,32)
InChIKeyQBZXDSIPQDTIKY-UHFFFAOYSA-N
XLogP4.19
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The IUPAC name of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 34078153) is N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is CSc1nc2nc(C)c(CC(=O)Nc3ccnn3Cc3ccc(C(C)(C)C)cc3)c(C)n2n1.
What is the InChIKey of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
The InChIKey is QBZXDSIPQDTIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-15-19(16(2)31-22(26-15)28-23(29-31)33-6)13-21(32)27-20-11-12-25-30(20)14-17-7-9-18(10-8-17)24(3,4)5/h7-12H,13-14H2,1-6H3,(H,27,32).
What are the key properties of N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 463.61 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 34078153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).