(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol

C14H17F2N3O3 — CID 54453600

IUPAC(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol
SMILESOCC(CO)C[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3O3/c15-10-1-2-11(12(16)3-10)14(22,4-9(6-20)7-21)5-13-17-8-18-19-13/h1-3,8-9,20-22H,4-7H2,(H,17,18,19)/t14-/m0/s1
InChIKeyWWQDMJSEMJPKBR-AWEZNQCLSA-N
MW313.30 g/mol
LogP0.50
Rot. Bonds7

About (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol

(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol (PubChem CID 54453600) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol.

Molecular Properties

Compound Name(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol
PubChem CID54453600
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol
SMILESOCC(CO)C[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3O3/c15-10-1-2-11(12(16)3-10)14(22,4-9(6-20)7-21)5-13-17-8-18-19-13/h1-3,8-9,20-22H,4-7H2,(H,17,18,19)/t14-/m0/s1
InChIKeyWWQDMJSEMJPKBR-AWEZNQCLSA-N
XLogP0.50
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol?
The IUPAC name of (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol (CID 54453600) is (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol.
What is the SMILES notation for (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol?
The canonical SMILES for (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol is OCC(CO)C[C@](O)(Cc1ncn[nH]1)c1ccc(F)cc1F.
What is the InChIKey of (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol?
The InChIKey is WWQDMJSEMJPKBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c15-10-1-2-11(12(16)3-10)14(22,4-9(6-20)7-21)5-13-17-8-18-19-13/h1-3,8-9,20-22H,4-7H2,(H,17,18,19)/t14-/m0/s1.
What are the key properties of (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol?
(4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol has a molecular weight of 313.30 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)-5-(1H-1,2,4-triazol-5-yl)pentane-1,4-diol is sourced from PubChem (CID 54453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).