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

C20H15FN4OS — CID 67453050

IUPAC[5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(-c2cccs2)nc1NCc1cccc(F)c1
InChIInChI=1S/C20H15FN4OS/c21-16-9-4-6-14(12-16)13-22-20-23-18(17-10-5-11-27-17)24-25(20)19(26)15-7-2-1-3-8-15/h1-12H,13H2,(H,22,23,24)
InChIKeyNTQXZPGIKYHGIJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.45
Rot. Bonds5

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

[5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone (PubChem CID 67453050) has the molecular formula C20H15FN4OS and a molecular weight of 378.43 g/mol. Its IUPAC name is [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
PubChem CID67453050
Molecular FormulaC20H15FN4OS
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name[5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1nc(-c2cccs2)nc1NCc1cccc(F)c1
InChIInChI=1S/C20H15FN4OS/c21-16-9-4-6-14(12-16)13-22-20-23-18(17-10-5-11-27-17)24-25(20)19(26)15-7-2-1-3-8-15/h1-12H,13H2,(H,22,23,24)
InChIKeyNTQXZPGIKYHGIJ-UHFFFAOYSA-N
XLogP4.45
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The IUPAC name of [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone (CID 67453050) is [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1nc(-c2cccs2)nc1NCc1cccc(F)c1.
What is the InChIKey of [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone?
The InChIKey is NTQXZPGIKYHGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4OS/c21-16-9-4-6-14(12-16)13-22-20-23-18(17-10-5-11-27-17)24-25(20)19(26)15-7-2-1-3-8-15/h1-12H,13H2,(H,22,23,24).
What are the key properties of [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone?
[5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone has a molecular weight of 378.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-fluorophenyl)methylamino]-3-thiophen-2-yl-1,2,4-triazol-1-yl]-phenylmethanone is sourced from PubChem (CID 67453050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).