4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C23H19N5OS — CID 662145

IUPAC4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H19N5OS/c1-2-29-21-11-9-20(10-12-21)28-22(19-4-3-13-25-15-19)26-27-23(28)30-16-18-7-5-17(14-24)6-8-18/h3-13,15H,2,16H2,1H3
InChIKeyVMMLKCAYNNYSQT-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.89
Rot. Bonds7

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

4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 662145) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID662145
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C23H19N5OS/c1-2-29-21-11-9-20(10-12-21)28-22(19-4-3-13-25-15-19)26-27-23(28)30-16-18-7-5-17(14-24)6-8-18/h3-13,15H,2,16H2,1H3
InChIKeyVMMLKCAYNNYSQT-UHFFFAOYSA-N
XLogP4.89
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 662145) is 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCOc1ccc(-n2c(SCc3ccc(C#N)cc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is VMMLKCAYNNYSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-2-29-21-11-9-20(10-12-21)28-22(19-4-3-13-25-15-19)26-27-23(28)30-16-18-7-5-17(14-24)6-8-18/h3-13,15H,2,16H2,1H3.
What are the key properties of 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 413.51 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 662145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).