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

C16H20ClN5 — CID 71205049

IUPAC1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C16H20ClN5/c1-16(2,3)13-12(17)15-19-14(21-22(15)20-13)11-7-5-10(6-8-11)9-18-4/h5-8,18,20H,9H2,1-4H3
InChIKeyGBNOFVDYJITEAQ-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.39
Rot. Bonds3

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

1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine (PubChem CID 71205049) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
PubChem CID71205049
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C16H20ClN5/c1-16(2,3)13-12(17)15-19-14(21-22(15)20-13)11-7-5-10(6-8-11)9-18-4/h5-8,18,20H,9H2,1-4H3
InChIKeyGBNOFVDYJITEAQ-UHFFFAOYSA-N
XLogP3.39
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine (CID 71205049) is 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine is CNCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine?
The InChIKey is GBNOFVDYJITEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c1-16(2,3)13-12(17)15-19-14(21-22(15)20-13)11-7-5-10(6-8-11)9-18-4/h5-8,18,20H,9H2,1-4H3.
What are the key properties of 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine?
1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine has a molecular weight of 317.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 71205049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).