3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole

C18H17N5 — CID 142209039

IUPAC3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
SMILESCc1ccc(CCc2[nH]nc3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C18H17N5/c1-12-2-4-13(5-3-12)6-8-16-15-10-14(18-19-11-20-23-18)7-9-17(15)22-21-16/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyWNLSCNABRLJJKA-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.44
Rot. Bonds4

About 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole

3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole (PubChem CID 142209039) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
PubChem CID142209039
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole
SMILESCc1ccc(CCc2[nH]nc3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C18H17N5/c1-12-2-4-13(5-3-12)6-8-16-15-10-14(18-19-11-20-23-18)7-9-17(15)22-21-16/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)(H,19,20,23)
InChIKeyWNLSCNABRLJJKA-UHFFFAOYSA-N
XLogP3.44
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The IUPAC name of 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole (CID 142209039) is 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole.
What is the SMILES notation for 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The canonical SMILES for 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole is Cc1ccc(CCc2[nH]nc3ccc(-c4ncn[nH]4)cc23)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
The InChIKey is WNLSCNABRLJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-12-2-4-13(5-3-12)6-8-16-15-10-14(18-19-11-20-23-18)7-9-17(15)22-21-16/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)(H,19,20,23).
What are the key properties of 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole?
3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole has a molecular weight of 303.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)ethyl]-5-(1H-1,2,4-triazol-5-yl)-2H-indazole is sourced from PubChem (CID 142209039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).