[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol

C14H15F2N3O3S — CID 57311695

IUPAC[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol
SMILESCn1cnnc1SC[C@@]1(c2ccc(F)cc2F)OC[C@@H](CO)O1
InChIInChI=1S/C14H15F2N3O3S/c1-19-8-17-18-13(19)23-7-14(21-6-10(5-20)22-14)11-3-2-9(15)4-12(11)16/h2-4,8,10,20H,5-7H2,1H3/t10-,14-/m1/s1
InChIKeyNMCDHNRHZSAVOE-QMTHXVAHSA-N
MW343.36 g/mol
LogP1.45
Rot. Bonds5

About [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol

[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol (PubChem CID 57311695) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol
PubChem CID57311695
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol
SMILESCn1cnnc1SC[C@@]1(c2ccc(F)cc2F)OC[C@@H](CO)O1
InChIInChI=1S/C14H15F2N3O3S/c1-19-8-17-18-13(19)23-7-14(21-6-10(5-20)22-14)11-3-2-9(15)4-12(11)16/h2-4,8,10,20H,5-7H2,1H3/t10-,14-/m1/s1
InChIKeyNMCDHNRHZSAVOE-QMTHXVAHSA-N
XLogP1.45
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol (CID 57311695) is [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol is Cn1cnnc1SC[C@@]1(c2ccc(F)cc2F)OC[C@@H](CO)O1.
What is the InChIKey of [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is NMCDHNRHZSAVOE-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-19-8-17-18-13(19)23-7-14(21-6-10(5-20)22-14)11-3-2-9(15)4-12(11)16/h2-4,8,10,20H,5-7H2,1H3/t10-,14-/m1/s1.
What are the key properties of [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol?
[(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 343.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(2,4-difluorophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 57311695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).