(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol

C12H21F2N3O2 — CID 100760650

IUPAC(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCCCc1nc(C(F)F)n(C[C@H](O)COC(C)C)n1
InChIInChI=1S/C12H21F2N3O2/c1-4-5-10-15-12(11(13)14)17(16-10)6-9(18)7-19-8(2)3/h8-9,11,18H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyYPHSKNMNJSOEFY-VIFPVBQESA-N
MW277.31 g/mol
LogP1.95
Rot. Bonds8

About (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol

(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 100760650) has the molecular formula C12H21F2N3O2 and a molecular weight of 277.31 g/mol. Its IUPAC name is (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID100760650
Molecular FormulaC12H21F2N3O2
Molecular Weight277.31 g/mol
Exact Mass277.16
IUPAC Name(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCCCc1nc(C(F)F)n(C[C@H](O)COC(C)C)n1
InChIInChI=1S/C12H21F2N3O2/c1-4-5-10-15-12(11(13)14)17(16-10)6-9(18)7-19-8(2)3/h8-9,11,18H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyYPHSKNMNJSOEFY-VIFPVBQESA-N
XLogP1.95
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol with MolForge

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Related Compounds

2-[3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-1-yl]ethanol
CID 72895454
1-[1-(Difluoromethyl)-1,2,4-triazol-3-yl]-2-methoxyethanol
CID 177777382
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63899610
1,1,1-Trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606411
[2-[3-(2,2,2-Trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]methanol
CID 65650647
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-1,1,1-trifluoropropan-2-ol
CID 65701384
(2R)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol
CID 100760655
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103213629
[4-(2-Methoxyethyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213630
[4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213632
[5-[2-(2,2-Difluoroethoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103213637
[4-Ethyl-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanol
CID 103213638

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol (CID 100760650) is (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol is CCCc1nc(C(F)F)n(C[C@H](O)COC(C)C)n1.
What is the InChIKey of (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is YPHSKNMNJSOEFY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F2N3O2/c1-4-5-10-15-12(11(13)14)17(16-10)6-9(18)7-19-8(2)3/h8-9,11,18H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 277.31 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(difluoromethyl)-3-propyl-1,2,4-triazol-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 100760650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).