1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

C14H18F2N4O — CID 131912797

IUPAC1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H](N)c1nc(-c2ccc(F)c(F)c2)nn1CC(C)(C)O
InChIInChI=1S/C14H18F2N4O/c1-8(17)13-18-12(19-20(13)7-14(2,3)21)9-4-5-10(15)11(16)6-9/h4-6,8,21H,7,17H2,1-3H3/t8-/m1/s1
InChIKeyOFCPTUGACHBOHD-MRVPVSSYSA-N
MW296.32 g/mol
LogP2.01
Rot. Bonds4

About 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol

1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 131912797) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
PubChem CID131912797
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol
SMILESC[C@@H](N)c1nc(-c2ccc(F)c(F)c2)nn1CC(C)(C)O
InChIInChI=1S/C14H18F2N4O/c1-8(17)13-18-12(19-20(13)7-14(2,3)21)9-4-5-10(15)11(16)6-9/h4-6,8,21H,7,17H2,1-3H3/t8-/m1/s1
InChIKeyOFCPTUGACHBOHD-MRVPVSSYSA-N
XLogP2.01
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol (CID 131912797) is 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is C[C@@H](N)c1nc(-c2ccc(F)c(F)c2)nn1CC(C)(C)O.
What is the InChIKey of 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is OFCPTUGACHBOHD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-8(17)13-18-12(19-20(13)7-14(2,3)21)9-4-5-10(15)11(16)6-9/h4-6,8,21H,7,17H2,1-3H3/t8-/m1/s1.
What are the key properties of 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol?
1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 296.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1R)-1-aminoethyl]-3-(3,4-difluorophenyl)-1,2,4-triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 131912797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).