3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole

C6H9F2N3 — CID 175805725

IUPAC3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](F)[C@@H](F)c1nncn1C
InChIInChI=1S/C6H9F2N3/c1-4(7)5(8)6-10-9-3-11(6)2/h3-5H,1-2H3/t4-,5-/m1/s1
InChIKeyVOHQSKLDLAOYKX-RFZPGFLSSA-N
MW161.16 g/mol
LogP1.18
Rot. Bonds2

About 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole

3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole (PubChem CID 175805725) has the molecular formula C6H9F2N3 and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
PubChem CID175805725
Molecular FormulaC6H9F2N3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Name3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
SMILESC[C@@H](F)[C@@H](F)c1nncn1C
InChIInChI=1S/C6H9F2N3/c1-4(7)5(8)6-10-9-3-11(6)2/h3-5H,1-2H3/t4-,5-/m1/s1
InChIKeyVOHQSKLDLAOYKX-RFZPGFLSSA-N
XLogP1.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 24693648
2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
CID 75493399
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 131162810
3-(4-bromopentan-2-yl)-4-methyl-1,2,4-triazole
CID 131021393
(2R)-2-amino-2-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 94552496
1-(4-methyl-1,2,4-triazol-3-yl)ethylthiourea
CID 62116971
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
2-amino-1-(4-methyl-1,2,4-triazol-3-yl)ethanol
CID 66166308
2,2,2-trifluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63374666
8-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 43703170
N'-tert-butyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethane-1,2-diamine
CID 107445034
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 62119574

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole (CID 175805725) is 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole is C[C@@H](F)[C@@H](F)c1nncn1C.
What is the InChIKey of 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole?
The InChIKey is VOHQSKLDLAOYKX-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H9F2N3/c1-4(7)5(8)6-10-9-3-11(6)2/h3-5H,1-2H3/t4-,5-/m1/s1.
What are the key properties of 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole?
3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole has a molecular weight of 161.16 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 175805725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).