[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol

C20H19FN4OS — CID 88587675

IUPAC[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol
SMILESC=C/C=C(\C=C/N)c1cc(C(O)c2cc(C)ccc2F)c(-c2ncn[nH]2)s1
InChIInChI=1S/C20H19FN4OS/c1-3-4-13(7-8-22)17-10-15(19(27-17)20-23-11-24-25-20)18(26)14-9-12(2)5-6-16(14)21/h3-11,18,26H,1,22H2,2H3,(H,23,24,25)/b8-7-,13-4+
InChIKeyXUPFHPMKIOZKFB-MUMAOQJLSA-N
MW382.46 g/mol
LogP4.10
Rot. Bonds6

About [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol

[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol (PubChem CID 88587675) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol.

Molecular Properties

Compound Name[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol
PubChem CID88587675
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol
SMILESC=C/C=C(\C=C/N)c1cc(C(O)c2cc(C)ccc2F)c(-c2ncn[nH]2)s1
InChIInChI=1S/C20H19FN4OS/c1-3-4-13(7-8-22)17-10-15(19(27-17)20-23-11-24-25-20)18(26)14-9-12(2)5-6-16(14)21/h3-11,18,26H,1,22H2,2H3,(H,23,24,25)/b8-7-,13-4+
InChIKeyXUPFHPMKIOZKFB-MUMAOQJLSA-N
XLogP4.10
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2-fluoro-5-methylphenyl)-(2-iodophenyl)methanol
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(2,3-difluoro-4-methylphenyl)-(2-fluoro-5-methylphenyl)methanol
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(2,4-difluorophenyl)-(2-fluoro-5-methylphenyl)methanol
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(2-fluoro-5-methylphenyl)-(2-methoxy-5-methylphenyl)methanol
CID 62509628
(2,3-difluorophenyl)-(2-fluoro-5-methylphenyl)methanol
CID 63894755
(R)-(4-chlorophenyl)-[5-(2-isocyano-4-pyridinyl)-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanol
CID 88589292
(2-fluoro-5-methylphenyl)-(2,4,6-trifluorophenyl)methanol
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(2-chloro-4-fluoro-5-methylphenyl)-(2-fluoro-5-methylphenyl)methanol
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5-[4-methyl-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 174633891

Frequently Asked Questions

What is the IUPAC name of [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol?
The IUPAC name of [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol (CID 88587675) is [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol.
What is the SMILES notation for [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol?
The canonical SMILES for [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol is C=C/C=C(\C=C/N)c1cc(C(O)c2cc(C)ccc2F)c(-c2ncn[nH]2)s1.
What is the InChIKey of [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol?
The InChIKey is XUPFHPMKIOZKFB-MUMAOQJLSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-3-4-13(7-8-22)17-10-15(19(27-17)20-23-11-24-25-20)18(26)14-9-12(2)5-6-16(14)21/h3-11,18,26H,1,22H2,2H3,(H,23,24,25)/b8-7-,13-4+.
What are the key properties of [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol?
[5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol has a molecular weight of 382.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]-(2-fluoro-5-methylphenyl)methanol is sourced from PubChem (CID 88587675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).