2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C14H16N4OS — CID 47095250

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOCCCn1cnnc1SCc1ccccc1C#N
InChIInChI=1S/C14H16N4OS/c1-19-8-4-7-18-11-16-17-14(18)20-10-13-6-3-2-5-12(13)9-15/h2-3,5-6,11H,4,7-8,10H2,1H3
InChIKeyXNCCNJMGAYIPKF-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.48
Rot. Bonds7

About 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 47095250) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID47095250
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOCCCn1cnnc1SCc1ccccc1C#N
InChIInChI=1S/C14H16N4OS/c1-19-8-4-7-18-11-16-17-14(18)20-10-13-6-3-2-5-12(13)9-15/h2-3,5-6,11H,4,7-8,10H2,1H3
InChIKeyXNCCNJMGAYIPKF-UHFFFAOYSA-N
XLogP2.48
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 47095250) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COCCCn1cnnc1SCc1ccccc1C#N.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is XNCCNJMGAYIPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-19-8-4-7-18-11-16-17-14(18)20-10-13-6-3-2-5-12(13)9-15/h2-3,5-6,11H,4,7-8,10H2,1H3.
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 288.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 47095250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).