N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine

C17H23F2N7O2S — CID 167088740

IUPACN-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine
SMILESCC(C)n1nnc2c1-c1nc(NC3CCN(S(=O)(=O)C(F)F)CC3)ncc1CC2
InChIInChI=1S/C17H23F2N7O2S/c1-10(2)26-15-13(23-24-26)4-3-11-9-20-17(22-14(11)15)21-12-5-7-25(8-6-12)29(27,28)16(18)19/h9-10,12,16H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyPLZQIHPAODEDGT-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.84
Rot. Bonds5

About N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine

N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine (PubChem CID 167088740) has the molecular formula C17H23F2N7O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine.

Molecular Properties

Compound NameN-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine
PubChem CID167088740
Molecular FormulaC17H23F2N7O2S
Molecular Weight427.48 g/mol
Exact Mass427.16
IUPAC NameN-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine
SMILESCC(C)n1nnc2c1-c1nc(NC3CCN(S(=O)(=O)C(F)F)CC3)ncc1CC2
InChIInChI=1S/C17H23F2N7O2S/c1-10(2)26-15-13(23-24-26)4-3-11-9-20-17(22-14(11)15)21-12-5-7-25(8-6-12)29(27,28)16(18)19/h9-10,12,16H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyPLZQIHPAODEDGT-UHFFFAOYSA-N
XLogP1.84
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine?
The IUPAC name of N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine (CID 167088740) is N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine.
What is the SMILES notation for N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine?
The canonical SMILES for N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine is CC(C)n1nnc2c1-c1nc(NC3CCN(S(=O)(=O)C(F)F)CC3)ncc1CC2.
What is the InChIKey of N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine?
The InChIKey is PLZQIHPAODEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N7O2S/c1-10(2)26-15-13(23-24-26)4-3-11-9-20-17(22-14(11)15)21-12-5-7-25(8-6-12)29(27,28)16(18)19/h9-10,12,16H,3-8H2,1-2H3,(H,20,21,22).
What are the key properties of N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine?
N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine has a molecular weight of 427.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(difluoromethylsulfonyl)piperidin-4-yl]-1-propan-2-yl-4,5-dihydrotriazolo[4,5-h]quinazolin-8-amine is sourced from PubChem (CID 167088740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).