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

C21H23N5OS — CID 24558091

IUPAC3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2N)cc1
InChIInChI=1S/C21H23N5OS/c1-21(2,3)17-7-9-18(10-8-17)27-13-19-24-25-20(26(19)23)28-14-16-6-4-5-15(11-16)12-22/h4-11H,13-14,23H2,1-3H3
InChIKeyPDLGGQKTXLODON-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.03
Rot. Bonds6

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

3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 24558091) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID24558091
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCC(C)(C)c1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2N)cc1
InChIInChI=1S/C21H23N5OS/c1-21(2,3)17-7-9-18(10-8-17)27-13-19-24-25-20(26(19)23)28-14-16-6-4-5-15(11-16)12-22/h4-11H,13-14,23H2,1-3H3
InChIKeyPDLGGQKTXLODON-UHFFFAOYSA-N
XLogP4.03
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 24558091) is 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CC(C)(C)c1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2N)cc1.
What is the InChIKey of 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is PDLGGQKTXLODON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-21(2,3)17-7-9-18(10-8-17)27-13-19-24-25-20(26(19)23)28-14-16-6-4-5-15(11-16)12-22/h4-11H,13-14,23H2,1-3H3.
What are the key properties of 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 393.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 24558091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).