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

C19H17ClN4OS — CID 665098

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H17ClN4OS/c1-2-24-18(12-25-17-9-7-16(20)8-10-17)22-23-19(24)26-13-15-5-3-14(11-21)4-6-15/h3-10H,2,12-13H2,1H3
InChIKeyLENOLMBNLMQEEO-UHFFFAOYSA-N
MW384.89 g/mol
LogP4.69
Rot. Bonds7

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

4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 665098) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID665098
Molecular FormulaC19H17ClN4OS
Molecular Weight384.89 g/mol
Exact Mass384.08
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H17ClN4OS/c1-2-24-18(12-25-17-9-7-16(20)8-10-17)22-23-19(24)26-13-15-5-3-14(11-21)4-6-15/h3-10H,2,12-13H2,1H3
InChIKeyLENOLMBNLMQEEO-UHFFFAOYSA-N
XLogP4.69
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 665098) is 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is LENOLMBNLMQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-2-24-18(12-25-17-9-7-16(20)8-10-17)22-23-19(24)26-13-15-5-3-14(11-21)4-6-15/h3-10H,2,12-13H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 384.89 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 665098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).