5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole

C11H9ClFN7S — CID 84600578

IUPAC5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9ClFN7S/c1-19-11(15-16-18-19)21-6-7-5-20(17-14-7)8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3
InChIKeyBDTFDXJQUKQVAP-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.88
Rot. Bonds4

About 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole

5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole (PubChem CID 84600578) has the molecular formula C11H9ClFN7S and a molecular weight of 325.76 g/mol. Its IUPAC name is 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole
PubChem CID84600578
Molecular FormulaC11H9ClFN7S
Molecular Weight325.76 g/mol
Exact Mass325.03
IUPAC Name5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C11H9ClFN7S/c1-19-11(15-16-18-19)21-6-7-5-20(17-14-7)8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3
InChIKeyBDTFDXJQUKQVAP-UHFFFAOYSA-N
XLogP1.88
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole (CID 84600578) is 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The InChIKey is BDTFDXJQUKQVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN7S/c1-19-11(15-16-18-19)21-6-7-5-20(17-14-7)8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3.
What are the key properties of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole?
5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole has a molecular weight of 325.76 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 84600578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).