(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C21H21ClF3N5O4 — CID 164563066

IUPAC(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1ccn(C2C(O)[C@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)OC3C(O)CO[C@@H]32)n1
InChIInChI=1S/C21H21ClF3N5O4/c1-9-5-6-29(27-9)15-16(32)19(34-17-14(31)8-33-18(15)17)20-26-10(2)28-30(20)13-7-11(22)3-4-12(13)21(23,24)25/h3-7,14-19,31-32H,8H2,1-2H3/t14?,15?,16?,17?,18-,19-/m1/s1
InChIKeyYFMHXUXXQJABEX-XRKHFAFPSA-N
MW499.88 g/mol
LogP2.55
Rot. Bonds3

About (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 164563066) has the molecular formula C21H21ClF3N5O4 and a molecular weight of 499.88 g/mol. Its IUPAC name is (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID164563066
Molecular FormulaC21H21ClF3N5O4
Molecular Weight499.88 g/mol
Exact Mass499.12
IUPAC Name(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCc1ccn(C2C(O)[C@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)OC3C(O)CO[C@@H]32)n1
InChIInChI=1S/C21H21ClF3N5O4/c1-9-5-6-29(27-9)15-16(32)19(34-17-14(31)8-33-18(15)17)20-26-10(2)28-30(20)13-7-11(22)3-4-12(13)21(23,24)25/h3-7,14-19,31-32H,8H2,1-2H3/t14?,15?,16?,17?,18-,19-/m1/s1
InChIKeyYFMHXUXXQJABEX-XRKHFAFPSA-N
XLogP2.55
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.88
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 164563066) is (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is Cc1ccn(C2C(O)[C@H](c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)OC3C(O)CO[C@@H]32)n1.
What is the InChIKey of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is YFMHXUXXQJABEX-XRKHFAFPSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4/c1-9-5-6-29(27-9)15-16(32)19(34-17-14(31)8-33-18(15)17)20-26-10(2)28-30(20)13-7-11(22)3-4-12(13)21(23,24)25/h3-7,14-19,31-32H,8H2,1-2H3/t14?,15?,16?,17?,18-,19-/m1/s1.
What are the key properties of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 499.88 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-(3-methylpyrazol-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 164563066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).