3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole

C19H19N5O2S — CID 164620905

IUPAC3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
SMILESCC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C19H19N5O2S/c1-12(2)24-11-20-23-19(24)14-7-8-17-16(10-14)18(22-21-17)13-5-4-6-15(9-13)27(3,25)26/h4-12H,1-3H3,(H,21,22)
InChIKeyMQGWVQDWLUOSQY-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.47
Rot. Bonds4

About 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole

3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole (PubChem CID 164620905) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole.

Molecular Properties

Compound Name3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
PubChem CID164620905
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
SMILESCC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c2c1
InChIInChI=1S/C19H19N5O2S/c1-12(2)24-11-20-23-19(24)14-7-8-17-16(10-14)18(22-21-17)13-5-4-6-15(9-13)27(3,25)26/h4-12H,1-3H3,(H,21,22)
InChIKeyMQGWVQDWLUOSQY-UHFFFAOYSA-N
XLogP3.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The IUPAC name of 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole (CID 164620905) is 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole.
What is the SMILES notation for 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The canonical SMILES for 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole is CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c2c1.
What is the InChIKey of 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The InChIKey is MQGWVQDWLUOSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12(2)24-11-20-23-19(24)14-7-8-17-16(10-14)18(22-21-17)13-5-4-6-15(9-13)27(3,25)26/h4-12H,1-3H3,(H,21,22).
What are the key properties of 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole has a molecular weight of 381.46 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenyl)-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole is sourced from PubChem (CID 164620905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).