5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile

C13H7ClN4OS — CID 122478691

IUPAC5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H7ClN4OS/c14-8-1-3-9(4-2-8)19-12-6-5-11(20-12)13-10(7-15)16-18-17-13/h1-6H,(H,16,17,18)
InChIKeyYFCZWYNLFOVBQM-UHFFFAOYSA-N
MW302.75 g/mol
LogP3.85
Rot. Bonds3

About 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile

5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478691) has the molecular formula C13H7ClN4OS and a molecular weight of 302.75 g/mol. Its IUPAC name is 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile
PubChem CID122478691
Molecular FormulaC13H7ClN4OS
Molecular Weight302.75 g/mol
Exact Mass302.00
IUPAC Name5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1ccc(Oc2ccc(Cl)cc2)s1
InChIInChI=1S/C13H7ClN4OS/c14-8-1-3-9(4-2-8)19-12-6-5-11(20-12)13-10(7-15)16-18-17-13/h1-6H,(H,16,17,18)
InChIKeyYFCZWYNLFOVBQM-UHFFFAOYSA-N
XLogP3.85
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122479058
5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478369
5-[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]-2H-triazole-4-carbonitrile
CID 122479044
5-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447293
5-[5-(6-methyl-3-pyridinyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479719
5-[4-(4-chlorophenyl)-2,3-difluorophenyl]-2H-triazole-4-carbonitrile
CID 122477439
5-[5-[4-(methylsulfanylamino)phenyl]thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 170148104
5-(4-methoxyphenyl)-2H-triazole-4-carbonitrile
CID 5076757
5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479723
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-(2-chlorophenyl)-2H-triazole-4-carbonitrile
CID 82377911
5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478309

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile (CID 122478691) is 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1ccc(Oc2ccc(Cl)cc2)s1.
What is the InChIKey of 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is YFCZWYNLFOVBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4OS/c14-8-1-3-9(4-2-8)19-12-6-5-11(20-12)13-10(7-15)16-18-17-13/h1-6H,(H,16,17,18).
What are the key properties of 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile?
5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 302.75 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-chlorophenoxy)thiophen-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).