5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine

C19H23ClF2N6O — CID 174103924

IUPAC5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESCC(N)=Cc1nc(NC2CCCN(C)C2)nnc1-c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C19H23ClF2N6O/c1-11(23)8-15-17(14-6-5-12(20)9-16(14)29-18(21)22)26-27-19(25-15)24-13-4-3-7-28(2)10-13/h5-6,8-9,13,18H,3-4,7,10,23H2,1-2H3,(H,24,25,27)
InChIKeyNKPNAIOSHVJXER-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.62
Rot. Bonds6

About 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine

5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine (PubChem CID 174103924) has the molecular formula C19H23ClF2N6O and a molecular weight of 424.88 g/mol. Its IUPAC name is 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
PubChem CID174103924
Molecular FormulaC19H23ClF2N6O
Molecular Weight424.88 g/mol
Exact Mass424.16
IUPAC Name5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESCC(N)=Cc1nc(NC2CCCN(C)C2)nnc1-c1ccc(Cl)cc1OC(F)F
InChIInChI=1S/C19H23ClF2N6O/c1-11(23)8-15-17(14-6-5-12(20)9-16(14)29-18(21)22)26-27-19(25-15)24-13-4-3-7-28(2)10-13/h5-6,8-9,13,18H,3-4,7,10,23H2,1-2H3,(H,24,25,27)
InChIKeyNKPNAIOSHVJXER-UHFFFAOYSA-N
XLogP3.62
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine (CID 174103924) is 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine is CC(N)=Cc1nc(NC2CCCN(C)C2)nnc1-c1ccc(Cl)cc1OC(F)F.
What is the InChIKey of 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The InChIKey is NKPNAIOSHVJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N6O/c1-11(23)8-15-17(14-6-5-12(20)9-16(14)29-18(21)22)26-27-19(25-15)24-13-4-3-7-28(2)10-13/h5-6,8-9,13,18H,3-4,7,10,23H2,1-2H3,(H,24,25,27).
What are the key properties of 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine has a molecular weight of 424.88 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoprop-1-enyl)-6-[4-chloro-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 174103924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).