5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile

C13H6F3N5OS — CID 122478369

IUPAC5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)22-8-3-1-7(2-4-8)12-18-6-10(23-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21)
InChIKeyUJDJYCBIVQMRKJ-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.37
Rot. Bonds3

About 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile

5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478369) has the molecular formula C13H6F3N5OS and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
PubChem CID122478369
Molecular FormulaC13H6F3N5OS
Molecular Weight337.29 g/mol
Exact Mass337.02
IUPAC Name5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)22-8-3-1-7(2-4-8)12-18-6-10(23-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21)
InChIKeyUJDJYCBIVQMRKJ-UHFFFAOYSA-N
XLogP3.37
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[3-phenylmethoxy-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477469
5-[3-(trifluoromethoxy)-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477181
5-[3-benzyl-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122477346
5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478691
5-[5-(6-methyl-3-pyridinyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479719
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
5-[3-(1H-indol-5-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478025
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478309
5-[3-(1-benzothiophen-4-yl)-5-(trifluoromethoxy)phenyl]-2H-triazole-4-carbonitrile
CID 122478031

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile (CID 122478369) is 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cnc(-c2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The InChIKey is UJDJYCBIVQMRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5OS/c14-13(15,16)22-8-3-1-7(2-4-8)12-18-6-10(23-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21).
What are the key properties of 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile has a molecular weight of 337.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).