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5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol

C19H21F2N7OS — CID 156887655

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nnc(C(F)F)s4)cc3O)nn2)CCN1
InChIInChI=1S/C19H21F2N7OS/c1-10(2)14-9-28(6-5-22-14)19-23-8-13(24-27-19)12-4-3-11(7-15(12)29)17-25-26-18(30-17)16(20)21/h3-4,7-8,10,14,16,22,29H,5-6,9H2,1-2H3/t14-/m1/s1
InChIKeyZJQAQBVZIPPTCZ-CQSZACIVSA-N
MW433.49 g/mol
LogP3.13
Rot. Bonds5

About 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol

5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol (PubChem CID 156887655) has the molecular formula C19H21F2N7OS and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
PubChem CID156887655
Molecular FormulaC19H21F2N7OS
Molecular Weight433.49 g/mol
Exact Mass433.15
IUPAC Name5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nnc(C(F)F)s4)cc3O)nn2)CCN1
InChIInChI=1S/C19H21F2N7OS/c1-10(2)14-9-28(6-5-22-14)19-23-8-13(24-27-19)12-4-3-11(7-15(12)29)17-25-26-18(30-17)16(20)21/h3-4,7-8,10,14,16,22,29H,5-6,9H2,1-2H3/t14-/m1/s1
InChIKeyZJQAQBVZIPPTCZ-CQSZACIVSA-N
XLogP3.13
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol (CID 156887655) is 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nnc(C(F)F)s4)cc3O)nn2)CCN1.
What is the InChIKey of 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
The InChIKey is ZJQAQBVZIPPTCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F2N7OS/c1-10(2)14-9-28(6-5-22-14)19-23-8-13(24-27-19)12-4-3-11(7-15(12)29)17-25-26-18(30-17)16(20)21/h3-4,7-8,10,14,16,22,29H,5-6,9H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol?
5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol has a molecular weight of 433.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 156887655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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