(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C17H21FN4O — CID 164694013

IUPAC(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2Cc3nnc(C(C)C)n3[C@@H](C)C2)c1
InChIInChI=1S/C17H21FN4O/c1-10(2)16-20-19-15-9-21(8-12(4)22(15)16)17(23)13-5-11(3)6-14(18)7-13/h5-7,10,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyLSESIOSVPGBOFT-LBPRGKRZSA-N
MW316.38 g/mol
LogP3.07
Rot. Bonds2

About (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 164694013) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID164694013
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCc1cc(F)cc(C(=O)N2Cc3nnc(C(C)C)n3[C@@H](C)C2)c1
InChIInChI=1S/C17H21FN4O/c1-10(2)16-20-19-15-9-21(8-12(4)22(15)16)17(23)13-5-11(3)6-14(18)7-13/h5-7,10,12H,8-9H2,1-4H3/t12-/m0/s1
InChIKeyLSESIOSVPGBOFT-LBPRGKRZSA-N
XLogP3.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 164694013) is (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cc1cc(F)cc(C(=O)N2Cc3nnc(C(C)C)n3[C@@H](C)C2)c1.
What is the InChIKey of (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is LSESIOSVPGBOFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-10(2)16-20-19-15-9-21(8-12(4)22(15)16)17(23)13-5-11(3)6-14(18)7-13/h5-7,10,12H,8-9H2,1-4H3/t12-/m0/s1.
What are the key properties of (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
(3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 316.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-methylphenyl)-[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 164694013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).