(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C19H19ClF3N5O4S2 — CID 174038364

IUPAC(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF3N5O4S2/c1-31-16-14(28-5-11(26-27-28)12-7-33-18(24)25-12)15(30)13(6-29)32-17(16)34-8-2-3-9(10(20)4-8)19(21,22)23/h2-5,7,13-17,29-30H,6H2,1H3,(H2,24,25)/t13?,14?,15-,16?,17+/m0/s1
InChIKeyBNXQJSAVFIHQDV-JPWMHDLISA-N
MW537.97 g/mol
LogP3.08
Rot. Bonds6

About (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 174038364) has the molecular formula C19H19ClF3N5O4S2 and a molecular weight of 537.97 g/mol. Its IUPAC name is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID174038364
Molecular FormulaC19H19ClF3N5O4S2
Molecular Weight537.97 g/mol
Exact Mass537.05
IUPAC Name(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCOC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF3N5O4S2/c1-31-16-14(28-5-11(26-27-28)12-7-33-18(24)25-12)15(30)13(6-29)32-17(16)34-8-2-3-9(10(20)4-8)19(21,22)23/h2-5,7,13-17,29-30H,6H2,1H3,(H2,24,25)/t13?,14?,15-,16?,17+/m0/s1
InChIKeyBNXQJSAVFIHQDV-JPWMHDLISA-N
XLogP3.08
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587171
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038559
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038433
(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379
4-[1-[(2R,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 162619511
(2R,3R,4S,5R,6R)-2-(3,5-dichloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2-methoxy-1,3-thiazol-4-yl)triazol-1-yl]oxane-3,5-diol
CID 177374064
(2R,3R,4S,5R,6R)-6-(1,3-benzothiazol-6-ylsulfanyl)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 165175292
4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 166587092
(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol
CID 174038602
(2S,4R,5R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 171441713
(2S,3R,4R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 174226799
(3R,4S,6R)-6-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587030

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 174038364) is (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is COC1C(n2cc(-c3csc(N)n3)nn2)[C@@H](O)C(CO)O[C@@H]1Sc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is BNXQJSAVFIHQDV-JPWMHDLISA-N. The full InChI is InChI=1S/C19H19ClF3N5O4S2/c1-31-16-14(28-5-11(26-27-28)12-7-33-18(24)25-12)15(30)13(6-29)32-17(16)34-8-2-3-9(10(20)4-8)19(21,22)23/h2-5,7,13-17,29-30H,6H2,1H3,(H2,24,25)/t13?,14?,15-,16?,17+/m0/s1.
What are the key properties of (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 537.97 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 174038364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).