5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C23H16FN7OS — CID 46479318

IUPAC5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-n2c(SCc3cc(=O)n4[nH]cc(C#N)c4n3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C23H16FN7OS/c1-14-6-8-17(9-7-14)30-22(18-4-2-3-5-19(18)24)28-29-23(30)33-13-16-10-20(32)31-21(27-16)15(11-25)12-26-31/h2-10,12,26H,13H2,1H3
InChIKeyFFWUPNHJZNZWAQ-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.88
Rot. Bonds5

About 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 46479318) has the molecular formula C23H16FN7OS and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID46479318
Molecular FormulaC23H16FN7OS
Molecular Weight457.49 g/mol
Exact Mass457.11
IUPAC Name5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-n2c(SCc3cc(=O)n4[nH]cc(C#N)c4n3)nnc2-c2ccccc2F)cc1
InChIInChI=1S/C23H16FN7OS/c1-14-6-8-17(9-7-14)30-22(18-4-2-3-5-19(18)24)28-29-23(30)33-13-16-10-20(32)31-21(27-16)15(11-25)12-26-31/h2-10,12,26H,13H2,1H3
InChIKeyFFWUPNHJZNZWAQ-UHFFFAOYSA-N
XLogP3.88
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(2,5-dimethylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206291
4-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-methylphenyl)-1,3-thiazol-2-amine
CID 5181401
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7206691
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
CID 51330273
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46791066
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727647
7-oxo-5-[[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylmethyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 46479419
2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 37080280
3-[2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]imidazolidine-2,4-dione
CID 35359309
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2084397
3-[(2,5-difluorophenyl)methylsulfanyl]-5-(2-fluorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799400
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 46479318) is 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc(-n2c(SCc3cc(=O)n4[nH]cc(C#N)c4n3)nnc2-c2ccccc2F)cc1.
What is the InChIKey of 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is FFWUPNHJZNZWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7OS/c1-14-6-8-17(9-7-14)30-22(18-4-2-3-5-19(18)24)28-29-23(30)33-13-16-10-20(32)31-21(27-16)15(11-25)12-26-31/h2-10,12,26H,13H2,1H3.
What are the key properties of 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 457.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 46479318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).