(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

C18H16F2N4O2 — CID 57078180

IUPAC(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(OC)nc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4O2/c1-12(13-3-6-17(26-2)22-8-13)18(25,9-24-11-21-10-23-24)15-5-4-14(19)7-16(15)20/h3-8,10-11,25H,1,9H2,2H3/t18-/m0/s1
InChIKeyDNSIXKILYKMGMM-SFHVURJKSA-N
MW358.35 g/mol
LogP2.56
Rot. Bonds6

About (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol

(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (PubChem CID 57078180) has the molecular formula C18H16F2N4O2 and a molecular weight of 358.35 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
PubChem CID57078180
Molecular FormulaC18H16F2N4O2
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
SMILESC=C(c1ccc(OC)nc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N4O2/c1-12(13-3-6-17(26-2)22-8-13)18(25,9-24-11-21-10-23-24)15-5-4-14(19)7-16(15)20/h3-8,10-11,25H,1,9H2,2H3/t18-/m0/s1
InChIKeyDNSIXKILYKMGMM-SFHVURJKSA-N
XLogP2.56
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 77050711
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CID 168283190
(R/S)-Oteseconazole
CID 53497490
Antifungal agent 31
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1-(4-Fluorophenyl)-1-(4-pyridin-4-ylphenyl)-2-(1,2,4-triazol-1-yl)ethanol
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2-(2,4-Difluorophenyl)-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 485886
2-(2,4-Difluorophenyl)-1,1-difluoro-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
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2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(2,2,2-trifluoro ethoxy)pyridin-2-yl)propan-2-ol
CID 71475689
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[(4-fluorophenyl)methoxy]phenyl]ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 89634586
2-(2,4-Difluorophenyl)-1-[4-[5-(5-methoxyindol-1-yl)pentyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172442042
2-(2,4-Difluorophenyl)-1-[4-[2-(5-methoxyindol-1-yl)ethyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 172453838

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol (CID 57078180) is (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is C=C(c1ccc(OC)nc1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
The InChIKey is DNSIXKILYKMGMM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16F2N4O2/c1-12(13-3-6-17(26-2)22-8-13)18(25,9-24-11-21-10-23-24)15-5-4-14(19)7-16(15)20/h3-8,10-11,25H,1,9H2,2H3/t18-/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol?
(2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol has a molecular weight of 358.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol is sourced from PubChem (CID 57078180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).