[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone

C19H14FN5OS — CID 135334145

IUPAC[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H14FN5OS/c20-15-6-4-13(5-7-15)11-22-19-23-17(16-3-1-2-9-21-16)24-25(19)18(26)14-8-10-27-12-14/h1-10,12H,11H2,(H,22,23,24)
InChIKeyWBWPMAREQYENPS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.84
Rot. Bonds5

About [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone

[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone (PubChem CID 135334145) has the molecular formula C19H14FN5OS and a molecular weight of 379.42 g/mol. Its IUPAC name is [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
PubChem CID135334145
Molecular FormulaC19H14FN5OS
Molecular Weight379.42 g/mol
Exact Mass379.09
IUPAC Name[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C19H14FN5OS/c20-15-6-4-13(5-7-15)11-22-19-23-17(16-3-1-2-9-21-16)24-25(19)18(26)14-8-10-27-12-14/h1-10,12H,11H2,(H,22,23,24)
InChIKeyWBWPMAREQYENPS-UHFFFAOYSA-N
XLogP3.84
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone (CID 135334145) is [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)n1nc(-c2ccccn2)nc1NCc1ccc(F)cc1.
What is the InChIKey of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone?
The InChIKey is WBWPMAREQYENPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5OS/c20-15-6-4-13(5-7-15)11-22-19-23-17(16-3-1-2-9-21-16)24-25(19)18(26)14-8-10-27-12-14/h1-10,12H,11H2,(H,22,23,24).
What are the key properties of [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone?
[5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone has a molecular weight of 379.42 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenyl)methylamino]-3-pyridin-2-yl-1,2,4-triazol-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 135334145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).