5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile

C21H13FN6O2S — CID 176770064

IUPAC5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3ccccc3C#N)c2=O)cc1F
InChIInChI=1S/C21H13FN6O2S/c1-13-20(31-19(10-24)26-13)30-18-7-6-16(8-17(18)22)28-21(29)27(12-25-28)11-15-5-3-2-4-14(15)9-23/h2-8,12H,11H2,1H3
InChIKeyHKIFLHRARBTDCA-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.52
Rot. Bonds5

About 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile

5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile (PubChem CID 176770064) has the molecular formula C21H13FN6O2S and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
PubChem CID176770064
Molecular FormulaC21H13FN6O2S
Molecular Weight432.44 g/mol
Exact Mass432.08
IUPAC Name5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3ccccc3C#N)c2=O)cc1F
InChIInChI=1S/C21H13FN6O2S/c1-13-20(31-19(10-24)26-13)30-18-7-6-16(8-17(18)22)28-21(29)27(12-25-28)11-15-5-3-2-4-14(15)9-23/h2-8,12H,11H2,1H3
InChIKeyHKIFLHRARBTDCA-UHFFFAOYSA-N
XLogP3.52
TPSA109.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
5-[2-fluoro-4-(5-oxo-4H-1,2,4-triazol-1-yl)phenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 172552643
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-[4-[[4-(difluoromethyl)-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552613
2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 172552686
4-[(2,6-difluorophenyl)methyl]-2-[4-[[2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176770181
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552576
1-[(2-cyanophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3414030
2-[[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 42863097

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile (CID 176770064) is 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile is Cc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3ccccc3C#N)c2=O)cc1F.
What is the InChIKey of 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
The InChIKey is HKIFLHRARBTDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN6O2S/c1-13-20(31-19(10-24)26-13)30-18-7-6-16(8-17(18)22)28-21(29)27(12-25-28)11-15-5-3-2-4-14(15)9-23/h2-8,12H,11H2,1H3.
What are the key properties of 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile?
5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile has a molecular weight of 432.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[(2-cyanophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 176770064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).