(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

C22H21F2N7O — CID 10113957

IUPAC(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7O/c1-16(3-2-4-17-5-8-19(9-6-17)31-15-26-28-29-31)22(32,12-30-14-25-13-27-30)20-10-7-18(23)11-21(20)24/h2,4-11,13-16,32H,3,12H2,1H3/b4-2+/t16-,22+/m0/s1
InChIKeyCYTGYEOVOVFMCG-KYMMHVTGSA-N
MW437.45 g/mol
LogP3.16
Rot. Bonds8

About (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol

(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (PubChem CID 10113957) has the molecular formula C22H21F2N7O and a molecular weight of 437.45 g/mol. Its IUPAC name is (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
PubChem CID10113957
Molecular FormulaC22H21F2N7O
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
SMILESC[C@@H](C/C=C/c1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H21F2N7O/c1-16(3-2-4-17-5-8-19(9-6-17)31-15-26-28-29-31)22(32,12-30-14-25-13-27-30)20-10-7-18(23)11-21(20)24/h2,4-11,13-16,32H,3,12H2,1H3/b4-2+/t16-,22+/m0/s1
InChIKeyCYTGYEOVOVFMCG-KYMMHVTGSA-N
XLogP3.16
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The IUPAC name of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol (CID 10113957) is (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol.
What is the SMILES notation for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The canonical SMILES for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is C[C@@H](C/C=C/c1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
The InChIKey is CYTGYEOVOVFMCG-KYMMHVTGSA-N. The full InChI is InChI=1S/C22H21F2N7O/c1-16(3-2-4-17-5-8-19(9-6-17)31-15-26-28-29-31)22(32,12-30-14-25-13-27-30)20-10-7-18(23)11-21(20)24/h2,4-11,13-16,32H,3,12H2,1H3/b4-2+/t16-,22+/m0/s1.
What are the key properties of (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol?
(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol has a molecular weight of 437.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-[4-(tetrazol-1-yl)phenyl]-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol is sourced from PubChem (CID 10113957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).