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

C12H10FN5S — CID 17411324

IUPAC4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C12H10FN5S/c13-11-5-8(6-14)1-2-9(11)7-19-12-15-16-17-18(12)10-3-4-10/h1-2,5,10H,3-4,7H2
InChIKeyDXGZSASZUAQGBL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.31
Rot. Bonds4

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

4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 17411324) has the molecular formula C12H10FN5S and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID17411324
Molecular FormulaC12H10FN5S
Molecular Weight275.31 g/mol
Exact Mass275.06
IUPAC Name4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2nnnn2C2CC2)c(F)c1
InChIInChI=1S/C12H10FN5S/c13-11-5-8(6-14)1-2-9(11)7-19-12-15-16-17-18(12)10-3-4-10/h1-2,5,10H,3-4,7H2
InChIKeyDXGZSASZUAQGBL-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 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile (CID 17411324) is 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2nnnn2C2CC2)c(F)c1.
What is the InChIKey of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is DXGZSASZUAQGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN5S/c13-11-5-8(6-14)1-2-9(11)7-19-12-15-16-17-18(12)10-3-4-10/h1-2,5,10H,3-4,7H2.
What are the key properties of 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-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 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 17411324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).