5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole

C18H15ClN6S — CID 37285323

IUPAC5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6S/c1-24-18(20-22-23-24)26-12-14-11-25(16-5-3-2-4-6-16)21-17(14)13-7-9-15(19)10-8-13/h2-11H,12H2,1H3
InChIKeyCHMMVZPCQIHWKG-UHFFFAOYSA-N
MW382.88 g/mol
LogP4.01
Rot. Bonds5

About 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole (PubChem CID 37285323) has the molecular formula C18H15ClN6S and a molecular weight of 382.88 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
PubChem CID37285323
Molecular FormulaC18H15ClN6S
Molecular Weight382.88 g/mol
Exact Mass382.08
IUPAC Name5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN6S/c1-24-18(20-22-23-24)26-12-14-11-25(16-5-3-2-4-6-16)21-17(14)13-7-9-15(19)10-8-13/h2-11H,12H2,1H3
InChIKeyCHMMVZPCQIHWKG-UHFFFAOYSA-N
XLogP4.01
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole (CID 37285323) is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole?
The InChIKey is CHMMVZPCQIHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S/c1-24-18(20-22-23-24)26-12-14-11-25(16-5-3-2-4-6-16)21-17(14)13-7-9-15(19)10-8-13/h2-11H,12H2,1H3.
What are the key properties of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole?
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole has a molecular weight of 382.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 37285323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).