5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile

C13H6F3N7OS — CID 133290148

IUPAC5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile
SMILESN#Cc1cnc(Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H6F3N7OS/c14-13(15,16)24-10-3-1-9(2-4-10)23-12(20-21-22-23)25-11-7-18-8(5-17)6-19-11/h1-4,6-7H
InChIKeyQZWYLWZOVUJJKH-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.37
Rot. Bonds4

About 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile

5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile (PubChem CID 133290148) has the molecular formula C13H6F3N7OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile
PubChem CID133290148
Molecular FormulaC13H6F3N7OS
Molecular Weight365.30 g/mol
Exact Mass365.03
IUPAC Name5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile
SMILESN#Cc1cnc(Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C13H6F3N7OS/c14-13(15,16)24-10-3-1-9(2-4-10)23-12(20-21-22-23)25-11-7-18-8(5-17)6-19-11/h1-4,6-7H
InChIKeyQZWYLWZOVUJJKH-UHFFFAOYSA-N
XLogP2.37
TPSA102.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile?
The IUPAC name of 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile (CID 133290148) is 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile.
What is the SMILES notation for 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile?
The canonical SMILES for 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile is N#Cc1cnc(Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile?
The InChIKey is QZWYLWZOVUJJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N7OS/c14-13(15,16)24-10-3-1-9(2-4-10)23-12(20-21-22-23)25-11-7-18-8(5-17)6-19-11/h1-4,6-7H.
What are the key properties of 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile?
5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile has a molecular weight of 365.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpyrazine-2-carbonitrile is sourced from PubChem (CID 133290148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).