1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole

C13H12F2N6OS — CID 60558770

IUPAC1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
SMILESCn1ccnc1SCc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N6OS/c1-20-7-6-16-13(20)23-8-11-17-18-19-21(11)9-2-4-10(5-3-9)22-12(14)15/h2-7,12H,8H2,1H3
InChIKeyGEOXSTJGSQIQLD-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.29
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole

1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole (PubChem CID 60558770) has the molecular formula C13H12F2N6OS and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
PubChem CID60558770
Molecular FormulaC13H12F2N6OS
Molecular Weight338.34 g/mol
Exact Mass338.08
IUPAC Name1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole
SMILESCn1ccnc1SCc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H12F2N6OS/c1-20-7-6-16-13(20)23-8-11-17-18-19-21(11)9-2-4-10(5-3-9)22-12(14)15/h2-7,12H,8H2,1H3
InChIKeyGEOXSTJGSQIQLD-UHFFFAOYSA-N
XLogP2.29
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole (CID 60558770) is 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole is Cn1ccnc1SCc1nnnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
The InChIKey is GEOXSTJGSQIQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N6OS/c1-20-7-6-16-13(20)23-8-11-17-18-19-21(11)9-2-4-10(5-3-9)22-12(14)15/h2-7,12H,8H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole?
1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole has a molecular weight of 338.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]tetrazole is sourced from PubChem (CID 60558770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).