(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine

C17H22F2N4O — CID 99835530

IUPAC(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine
SMILESCCCn1c(C)nnc1CN[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O/c1-3-7-23-11(2)21-22-16(23)10-20-15-6-8-24-17(15)12-4-5-13(18)14(19)9-12/h4-5,9,15,17,20H,3,6-8,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyUXLDIYTUBFXJAS-NVXWUHKLSA-N
MW336.39 g/mol
LogP2.89
Rot. Bonds6

About (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine

(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine (PubChem CID 99835530) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine
PubChem CID99835530
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine
SMILESCCCn1c(C)nnc1CN[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N4O/c1-3-7-23-11(2)21-22-16(23)10-20-15-6-8-24-17(15)12-4-5-13(18)14(19)9-12/h4-5,9,15,17,20H,3,6-8,10H2,1-2H3/t15-,17-/m1/s1
InChIKeyUXLDIYTUBFXJAS-NVXWUHKLSA-N
XLogP2.89
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine?
The IUPAC name of (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine (CID 99835530) is (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine?
The canonical SMILES for (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine is CCCn1c(C)nnc1CN[C@@H]1CCO[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine?
The InChIKey is UXLDIYTUBFXJAS-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-3-7-23-11(2)21-22-16(23)10-20-15-6-8-24-17(15)12-4-5-13(18)14(19)9-12/h4-5,9,15,17,20H,3,6-8,10H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine?
(2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine has a molecular weight of 336.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3,4-difluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 99835530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).