N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine

C20H26N8 — CID 139549123

IUPACN-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
SMILESCc1cc(-c2cn[nH]n2)ccc1-c1cnc(N2CCC(NC(C)(C)C)C2)nn1
InChIInChI=1S/C20H26N8/c1-13-9-14(17-11-22-27-25-17)5-6-16(13)18-10-21-19(26-24-18)28-8-7-15(12-28)23-20(2,3)4/h5-6,9-11,15,23H,7-8,12H2,1-4H3,(H,22,25,27)
InChIKeyLFFAFHHUFHYOCN-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.60
Rot. Bonds4

About N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine

N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine (PubChem CID 139549123) has the molecular formula C20H26N8 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
PubChem CID139549123
Molecular FormulaC20H26N8
Molecular Weight378.48 g/mol
Exact Mass378.23
IUPAC NameN-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
SMILESCc1cc(-c2cn[nH]n2)ccc1-c1cnc(N2CCC(NC(C)(C)C)C2)nn1
InChIInChI=1S/C20H26N8/c1-13-9-14(17-11-22-27-25-17)5-6-16(13)18-10-21-19(26-24-18)28-8-7-15(12-28)23-20(2,3)4/h5-6,9-11,15,23H,7-8,12H2,1-4H3,(H,22,25,27)
InChIKeyLFFAFHHUFHYOCN-UHFFFAOYSA-N
XLogP2.60
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The IUPAC name of N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine (CID 139549123) is N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The canonical SMILES for N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine is Cc1cc(-c2cn[nH]n2)ccc1-c1cnc(N2CCC(NC(C)(C)C)C2)nn1.
What is the InChIKey of N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
The InChIKey is LFFAFHHUFHYOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8/c1-13-9-14(17-11-22-27-25-17)5-6-16(13)18-10-21-19(26-24-18)28-8-7-15(12-28)23-20(2,3)4/h5-6,9-11,15,23H,7-8,12H2,1-4H3,(H,22,25,27).
What are the key properties of N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine?
N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine has a molecular weight of 378.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 139549123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).