3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol

C12H14F2N4O — CID 66268338

IUPAC3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(F)cc2F)nn1
InChIInChI=1S/C12H14F2N4O/c13-9-2-3-12(11(14)6-9)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyVJCIDFOMHSPNNB-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.55
Rot. Bonds6

About 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol

3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol (PubChem CID 66268338) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
PubChem CID66268338
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2ccc(F)cc2F)nn1
InChIInChI=1S/C12H14F2N4O/c13-9-2-3-12(11(14)6-9)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2
InChIKeyVJCIDFOMHSPNNB-UHFFFAOYSA-N
XLogP1.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol (CID 66268338) is 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNc2ccc(F)cc2F)nn1.
What is the InChIKey of 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol?
The InChIKey is VJCIDFOMHSPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c13-9-2-3-12(11(14)6-9)15-7-10-8-18(17-16-10)4-1-5-19/h2-3,6,8,15,19H,1,4-5,7H2.
What are the key properties of 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol?
3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol has a molecular weight of 268.27 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66268338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).