2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C9H10F3N3O3S — CID 106217007

IUPAC2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)8(1-2-8)15-5(3-16)13-14-7(15)19-4-6(17)18/h16H,1-4H2,(H,17,18)
InChIKeyLPILWIXUVNLBHN-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.00
Rot. Bonds5

About 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106217007) has the molecular formula C9H10F3N3O3S and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106217007
Molecular FormulaC9H10F3N3O3S
Molecular Weight297.26 g/mol
Exact Mass297.04
IUPAC Name2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(CO)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C9H10F3N3O3S/c10-9(11,12)8(1-2-8)15-5(3-16)13-14-7(15)19-4-6(17)18/h16H,1-4H2,(H,17,18)
InChIKeyLPILWIXUVNLBHN-UHFFFAOYSA-N
XLogP1.00
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-propan-2-yl-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106217009
2-[[4-[[1-(dimethylamino)cyclopentyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83112189
2-[[4-[[1-(dimethylamino)cyclobutyl]methyl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 105419251
2-[[5-(hydroxymethyl)-4-(5-methylhexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113287658
2-[[5-(hydroxymethyl)-4-(thiolan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103063653
2-[[4-[1-(dimethylamino)propan-2-yl]-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82949569
2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114184701
2-[[4-(2-ethylhexyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107816841
2-[[5-propyl-4-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106431328
2-[[5-[(1-methoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103557113
2-[[4-(2-methylbutan-2-yl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075321
2-[[5-(hydroxymethyl)-4-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82874057

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106217007) is 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(CO)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LPILWIXUVNLBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3S/c10-9(11,12)8(1-2-8)15-5(3-16)13-14-7(15)19-4-6(17)18/h16H,1-4H2,(H,17,18).
What are the key properties of 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 297.26 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-4-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106217007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).