4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile

C14H15FN4S — CID 17456629

IUPAC4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCC(C)(C)c1nc(SCc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C14H15FN4S/c1-14(2,3)12-17-13(19-18-12)20-8-10-5-4-9(7-16)6-11(10)15/h4-6H,8H2,1-3H3,(H,17,18,19)
InChIKeyQMWRQTZPFRZRLX-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.41
Rot. Bonds3

About 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 17456629) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID17456629
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESCC(C)(C)c1nc(SCc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C14H15FN4S/c1-14(2,3)12-17-13(19-18-12)20-8-10-5-4-9(7-16)6-11(10)15/h4-6H,8H2,1-3H3,(H,17,18,19)
InChIKeyQMWRQTZPFRZRLX-UHFFFAOYSA-N
XLogP3.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile (CID 17456629) is 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile is CC(C)(C)c1nc(SCc2ccc(C#N)cc2F)n[nH]1.
What is the InChIKey of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is QMWRQTZPFRZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c1-14(2,3)12-17-13(19-18-12)20-8-10-5-4-9(7-16)6-11(10)15/h4-6H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 17456629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).