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

C14H11N5OS — CID 122479656

IUPAC5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1nc(COc2cccc(-c3n[nH]nc3C#N)c2)cs1
InChIInChI=1S/C14H11N5OS/c1-9-16-11(8-21-9)7-20-12-4-2-3-10(5-12)14-13(6-15)17-19-18-14/h2-5,8H,7H2,1H3,(H,17,18,19)
InChIKeyKOOPPRSKWXJEPM-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.69
Rot. Bonds4

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

5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479656) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479656
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
SMILESCc1nc(COc2cccc(-c3n[nH]nc3C#N)c2)cs1
InChIInChI=1S/C14H11N5OS/c1-9-16-11(8-21-9)7-20-12-4-2-3-10(5-12)14-13(6-15)17-19-18-14/h2-5,8H,7H2,1H3,(H,17,18,19)
InChIKeyKOOPPRSKWXJEPM-UHFFFAOYSA-N
XLogP2.69
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479642
5-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122477779
5-[3-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479662
5-[3-[(5-methyl-2-phenylfuran-3-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479671
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
5-[3-[(3,5-dimethylphenoxy)methyl]phenyl]-2H-triazole-4-carbonitrile
CID 122479502
5-(3-pyrimidin-2-yloxyphenyl)-2H-triazole-4-carbonitrile
CID 122478168
5-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]-2H-triazole-4-carbonitrile
CID 146558143
5-[3-[(E)-3-(4-fluorophenyl)prop-2-enoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479581
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
N-[[5-[[3-(5-cyano-2H-triazol-4-yl)phenoxy]methyl]-1-benzofuran-2-yl]methyl]acetamide
CID 122487577
5-[3-methyl-5-[3-(trifluoromethoxy)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477264

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile (CID 122479656) is 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is Cc1nc(COc2cccc(-c3n[nH]nc3C#N)c2)cs1.
What is the InChIKey of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is KOOPPRSKWXJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-9-16-11(8-21-9)7-20-12-4-2-3-10(5-12)14-13(6-15)17-19-18-14/h2-5,8H,7H2,1H3,(H,17,18,19).
What are the key properties of 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile?
5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).