4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C23H25N5S2 — CID 16566081

IUPAC4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESc1csc(Cc2nnc(SCc3ccc(-n4cccn4)cc3)n2C2CCCCC2)c1
InChIInChI=1S/C23H25N5S2/c1-2-6-20(7-3-1)28-22(16-21-8-4-15-29-21)25-26-23(28)30-17-18-9-11-19(12-10-18)27-14-5-13-24-27/h4-5,8-15,20H,1-3,6-7,16-17H2
InChIKeyISVPLUAUOYVWIX-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.91
Rot. Bonds7

About 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 16566081) has the molecular formula C23H25N5S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID16566081
Molecular FormulaC23H25N5S2
Molecular Weight435.62 g/mol
Exact Mass435.16
IUPAC Name4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESc1csc(Cc2nnc(SCc3ccc(-n4cccn4)cc3)n2C2CCCCC2)c1
InChIInChI=1S/C23H25N5S2/c1-2-6-20(7-3-1)28-22(16-21-8-4-15-29-21)25-26-23(28)30-17-18-9-11-19(12-10-18)27-14-5-13-24-27/h4-5,8-15,20H,1-3,6-7,16-17H2
InChIKeyISVPLUAUOYVWIX-UHFFFAOYSA-N
XLogP5.91
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 16566081) is 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is c1csc(Cc2nnc(SCc3ccc(-n4cccn4)cc3)n2C2CCCCC2)c1.
What is the InChIKey of 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is ISVPLUAUOYVWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S2/c1-2-6-20(7-3-1)28-22(16-21-8-4-15-29-21)25-26-23(28)30-17-18-9-11-19(12-10-18)27-14-5-13-24-27/h4-5,8-15,20H,1-3,6-7,16-17H2.
What are the key properties of 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 435.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 16566081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).