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

C19H12ClFN6O2S — CID 176770070

IUPAC5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3cnccc3Cl)c2=O)cc1F
InChIInChI=1S/C19H12ClFN6O2S/c1-11-18(30-17(7-22)25-11)29-16-3-2-13(6-15(16)21)27-19(28)26(10-24-27)9-12-8-23-5-4-14(12)20/h2-6,8,10H,9H2,1H3
InChIKeyBTZDTOMAUGVGQI-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 176770070) has the molecular formula C19H12ClFN6O2S and a molecular weight of 442.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
PubChem CID176770070
Molecular FormulaC19H12ClFN6O2S
Molecular Weight442.86 g/mol
Exact Mass442.04
IUPAC Name5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
SMILESCc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3cnccc3Cl)c2=O)cc1F
InChIInChI=1S/C19H12ClFN6O2S/c1-11-18(30-17(7-22)25-11)29-16-3-2-13(6-15(16)21)27-19(28)26(10-24-27)9-12-8-23-5-4-14(12)20/h2-6,8,10H,9H2,1H3
InChIKeyBTZDTOMAUGVGQI-UHFFFAOYSA-N
XLogP3.70
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
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
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 172552686
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
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
2-[4-[[5-chloro-2-(1,6-diazaspiro[3.3]heptan-6-yl)-4-pyridinyl]oxy]-3-fluorophenyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552612
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[5-fluoro-2-[3-[(1S)-1-hydroxyethyl]azetidin-1-yl]-4-pyridinyl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769905
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C#N)sc1Oc1ccc(-n2ncn(Cc3cnccc3Cl)c2=O)cc1F.
What is the InChIKey of 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?
The InChIKey is BTZDTOMAUGVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN6O2S/c1-11-18(30-17(7-22)25-11)29-16-3-2-13(6-15(16)21)27-19(28)26(10-24-27)9-12-8-23-5-4-14(12)20/h2-6,8,10H,9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 442.86 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176770070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).