4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C17H14N4OS — CID 1435146

IUPAC4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C17H14N4OS/c1-21-16(14-4-2-3-5-15(14)22)19-20-17(21)23-11-13-8-6-12(10-18)7-9-13/h2-9,22H,11H2,1H3
InChIKeyKLTMJRWRSBKVLG-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.35
Rot. Bonds4

About 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 1435146) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID1435146
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1O
InChIInChI=1S/C17H14N4OS/c1-21-16(14-4-2-3-5-15(14)22)19-20-17(21)23-11-13-8-6-12(10-18)7-9-13/h2-9,22H,11H2,1H3
InChIKeyKLTMJRWRSBKVLG-UHFFFAOYSA-N
XLogP3.35
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2048328
4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2218692
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
4-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16509567
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-methyl-1,2,4-triazole
CID 1241893
4-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 37086464
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
ethyl 2-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 135547374
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
4-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 937474
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 1435146) is 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1O.
What is the InChIKey of 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is KLTMJRWRSBKVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-21-16(14-4-2-3-5-15(14)22)19-20-17(21)23-11-13-8-6-12(10-18)7-9-13/h2-9,22H,11H2,1H3.
What are the key properties of 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 322.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1435146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).