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

C20H17ClN4OS — CID 7571332

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C20H17ClN4OS/c21-17-7-3-4-8-18(17)26-12-19-23-24-20(25(19)16-9-10-16)27-13-15-6-2-1-5-14(15)11-22/h1-8,16H,9-10,12-13H2
InChIKeyCXKWDGVQANKCKO-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.01
Rot. Bonds7

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

2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 7571332) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID7571332
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nnc(COc2ccccc2Cl)n1C1CC1
InChIInChI=1S/C20H17ClN4OS/c21-17-7-3-4-8-18(17)26-12-19-23-24-20(25(19)16-9-10-16)27-13-15-6-2-1-5-14(15)11-22/h1-8,16H,9-10,12-13H2
InChIKeyCXKWDGVQANKCKO-UHFFFAOYSA-N
XLogP5.01
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 7571332) is 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nnc(COc2ccccc2Cl)n1C1CC1.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is CXKWDGVQANKCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c21-17-7-3-4-8-18(17)26-12-19-23-24-20(25(19)16-9-10-16)27-13-15-6-2-1-5-14(15)11-22/h1-8,16H,9-10,12-13H2.
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 396.90 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 7571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).