3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole

C18H18N6S — CID 2767902

IUPAC3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C18H18N6S/c1-3-25-18-21-20-16(22(18)2)15-13-19-24(14-9-5-4-6-10-14)17(15)23-11-7-8-12-23/h4-13H,3H2,1-2H3
InChIKeyDNUKECXGXRROHQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.57
Rot. Bonds5

About 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole

3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 2767902) has the molecular formula C18H18N6S and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
PubChem CID2767902
Molecular FormulaC18H18N6S
Molecular Weight350.45 g/mol
Exact Mass350.13
IUPAC Name3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIInChI=1S/C18H18N6S/c1-3-25-18-21-20-16(22(18)2)15-13-19-24(14-9-5-4-6-10-14)17(15)23-11-7-8-12-23/h4-13H,3H2,1-2H3
InChIKeyDNUKECXGXRROHQ-UHFFFAOYSA-N
XLogP3.57
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole (CID 2767902) is 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole is CCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C.
What is the InChIKey of 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is DNUKECXGXRROHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6S/c1-3-25-18-21-20-16(22(18)2)15-13-19-24(14-9-5-4-6-10-14)17(15)23-11-7-8-12-23/h4-13H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole?
3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 350.45 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 2767902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).