2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide

C18H16FN7O2S — CID 59481285

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C18H16FN7O2S/c1-11-15(16(27)20-8-14-6-7-21-24-14)29-17(23-11)25-10-22-26(18(25)28)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,27)(H,21,24)
InChIKeyYQQDINFODVIWMR-UHFFFAOYSA-N
MW413.44 g/mol
LogP1.64
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide

2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59481285) has the molecular formula C18H16FN7O2S and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID59481285
Molecular FormulaC18H16FN7O2S
Molecular Weight413.44 g/mol
Exact Mass413.11
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccn[nH]1
InChIInChI=1S/C18H16FN7O2S/c1-11-15(16(27)20-8-14-6-7-21-24-14)29-17(23-11)25-10-22-26(18(25)28)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,27)(H,21,24)
InChIKeyYQQDINFODVIWMR-UHFFFAOYSA-N
XLogP1.64
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (CID 59481285) is 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccn[nH]1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is YQQDINFODVIWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O2S/c1-11-15(16(27)20-8-14-6-7-21-24-14)29-17(23-11)25-10-22-26(18(25)28)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,27)(H,21,24).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-(1H-pyrazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59481285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).