[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol

C18H12Cl2FN5OS — CID 70865013

IUPAC[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol
SMILESNc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2FN5OS/c19-10-1-2-11(12(20)6-10)15-16(22)17(9-3-4-23-14(21)5-9)28-18(15)13-7-26(8-27)25-24-13/h1-7,27H,8,22H2
InChIKeyRBTRSZFCLJDSOF-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.71
Rot. Bonds4

About [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol

[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol (PubChem CID 70865013) has the molecular formula C18H12Cl2FN5OS and a molecular weight of 436.30 g/mol. Its IUPAC name is [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol.

Molecular Properties

Compound Name[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol
PubChem CID70865013
Molecular FormulaC18H12Cl2FN5OS
Molecular Weight436.30 g/mol
Exact Mass435.01
IUPAC Name[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol
SMILESNc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2FN5OS/c19-10-1-2-11(12(20)6-10)15-16(22)17(9-3-4-23-14(21)5-9)28-18(15)13-7-26(8-27)25-24-13/h1-7,27H,8,22H2
InChIKeyRBTRSZFCLJDSOF-UHFFFAOYSA-N
XLogP4.71
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol?
The IUPAC name of [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol (CID 70865013) is [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol.
What is the SMILES notation for [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol?
The canonical SMILES for [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol is Nc1c(-c2ccnc(F)c2)sc(-c2cn(CO)nn2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol?
The InChIKey is RBTRSZFCLJDSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5OS/c19-10-1-2-11(12(20)6-10)15-16(22)17(9-3-4-23-14(21)5-9)28-18(15)13-7-26(8-27)25-24-13/h1-7,27H,8,22H2.
What are the key properties of [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol?
[4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol has a molecular weight of 436.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-3-(2,4-dichlorophenyl)-5-(2-fluoro-4-pyridinyl)thiophen-2-yl]triazol-1-yl]methanol is sourced from PubChem (CID 70865013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).