3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile

C12H10FN5S — CID 17423083

IUPAC3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C12H10FN5S/c13-11-4-1-8(6-14)5-9(11)7-19-12-15-16-17-18(12)10-2-3-10/h1,4-5,10H,2-3,7H2
InChIKeyZCJOBOWLDWMOFZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.31
Rot. Bonds4

About 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile

3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 17423083) has the molecular formula C12H10FN5S and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID17423083
Molecular FormulaC12H10FN5S
Molecular Weight275.31 g/mol
Exact Mass275.06
IUPAC Name3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CSc2nnnn2C2CC2)c1
InChIInChI=1S/C12H10FN5S/c13-11-4-1-8(6-14)5-9(11)7-19-12-15-16-17-18(12)10-2-3-10/h1,4-5,10H,2-3,7H2
InChIKeyZCJOBOWLDWMOFZ-UHFFFAOYSA-N
XLogP2.31
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 17423083) is 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CSc2nnnn2C2CC2)c1.
What is the InChIKey of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is ZCJOBOWLDWMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5S/c13-11-4-1-8(6-14)5-9(11)7-19-12-15-16-17-18(12)10-2-3-10/h1,4-5,10H,2-3,7H2.
What are the key properties of 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile?
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 17423083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).