(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol

C16H14Cl3N5O4S2 — CID 152812318

IUPAC(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)c(Cl)c(Cl)c2)C(O)C(n2cc(-c3nncs3)nn2)[C@H]1O
InChIInChI=1S/C16H14Cl3N5O4S2/c17-7-1-6(2-8(18)11(7)19)30-16-14(27)12(13(26)10(4-25)28-16)24-3-9(21-23-24)15-22-20-5-29-15/h1-3,5,10,12-14,16,25-27H,4H2/t10?,12?,13-,14?,16+/m0/s1
InChIKeySRKDCCXTCUVMEY-IGXCMMJKSA-N
MW510.81 g/mol
LogP2.53
Rot. Bonds5

About (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol

(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol (PubChem CID 152812318) has the molecular formula C16H14Cl3N5O4S2 and a molecular weight of 510.81 g/mol. Its IUPAC name is (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol
PubChem CID152812318
Molecular FormulaC16H14Cl3N5O4S2
Molecular Weight510.81 g/mol
Exact Mass508.96
IUPAC Name(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol
SMILESOCC1O[C@H](Sc2cc(Cl)c(Cl)c(Cl)c2)C(O)C(n2cc(-c3nncs3)nn2)[C@H]1O
InChIInChI=1S/C16H14Cl3N5O4S2/c17-7-1-6(2-8(18)11(7)19)30-16-14(27)12(13(26)10(4-25)28-16)24-3-9(21-23-24)15-22-20-5-29-15/h1-3,5,10,12-14,16,25-27H,4H2/t10?,12?,13-,14?,16+/m0/s1
InChIKeySRKDCCXTCUVMEY-IGXCMMJKSA-N
XLogP2.53
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol?
The IUPAC name of (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol (CID 152812318) is (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol.
What is the SMILES notation for (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol?
The canonical SMILES for (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol is OCC1O[C@H](Sc2cc(Cl)c(Cl)c(Cl)c2)C(O)C(n2cc(-c3nncs3)nn2)[C@H]1O.
What is the InChIKey of (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol?
The InChIKey is SRKDCCXTCUVMEY-IGXCMMJKSA-N. The full InChI is InChI=1S/C16H14Cl3N5O4S2/c17-7-1-6(2-8(18)11(7)19)30-16-14(27)12(13(26)10(4-25)28-16)24-3-9(21-23-24)15-22-20-5-29-15/h1-3,5,10,12-14,16,25-27H,4H2/t10?,12?,13-,14?,16+/m0/s1.
What are the key properties of (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol?
(3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol has a molecular weight of 510.81 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-(hydroxymethyl)-4-[4-(1,3,4-thiadiazol-2-yl)triazol-1-yl]-6-(3,4,5-trichlorophenyl)sulfanyloxane-3,5-diol is sourced from PubChem (CID 152812318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).