N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide

C17H20ClN5O — CID 71205000

IUPACN-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C17H20ClN5O/c1-10(24)19-9-11-5-7-12(8-6-11)15-20-16-13(18)14(17(2,3)4)21-23(16)22-15/h5-8,21H,9H2,1-4H3,(H,19,24)
InChIKeyHITOXZIQKPIACX-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.31
Rot. Bonds3

About N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide

N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide (PubChem CID 71205000) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
PubChem CID71205000
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC NameN-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C17H20ClN5O/c1-10(24)19-9-11-5-7-12(8-6-11)15-20-16-13(18)14(17(2,3)4)21-23(16)22-15/h5-8,21H,9H2,1-4H3,(H,19,24)
InChIKeyHITOXZIQKPIACX-UHFFFAOYSA-N
XLogP3.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
CID 71205009
1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
CID 71205049
6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
CID 58819723
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
[3-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-3-oxopropyl] acetate
CID 71205099
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-(octadecanoylamino)phenyl]octadecanamide
CID 58819512
[3-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-hydroxyanilino]-2,2-dimethyl-3-oxopropyl] acetate
CID 136636073
N-[3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamoylamino]-4-(hydroxymethyl)phenyl]acetamide
CID 71205044
methyl N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3-methoxyphenyl]carbamate
CID 71205060
dodecyl 3-[[2-acetyloxy-5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2-methylpropanoate
CID 58819552
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
dodecyl 3-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]carbamoylamino]-2,2-dimethylpropanoate
CID 58819824

Frequently Asked Questions

What is the IUPAC name of N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide?
The IUPAC name of N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide (CID 71205000) is N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide?
The InChIKey is HITOXZIQKPIACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c1-10(24)19-9-11-5-7-12(8-6-11)15-20-16-13(18)14(17(2,3)4)21-23(16)22-15/h5-8,21H,9H2,1-4H3,(H,19,24).
What are the key properties of N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide?
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide has a molecular weight of 345.83 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 71205000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).