2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

C19H17BrN3O2S- — CID 59223194

IUPAC2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-]
InChIInChI=1S/C19H18BrN3O2S/c1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/p-1
InChIKeyTXXKEWVLVZHOPO-UHFFFAOYSA-M
MW431.34 g/mol
LogP3.68
Rot. Bonds5

About 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59223194) has the molecular formula C19H17BrN3O2S- and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
PubChem CID59223194
Molecular FormulaC19H17BrN3O2S-
Molecular Weight431.34 g/mol
Exact Mass430.02
IUPAC Name2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate
SMILESCC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-]
InChIInChI=1S/C19H18BrN3O2S/c1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/p-1
InChIKeyTXXKEWVLVZHOPO-UHFFFAOYSA-M
XLogP3.68
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate (CID 59223194) is 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].
What is the InChIKey of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is TXXKEWVLVZHOPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18BrN3O2S/c1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate?
2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 431.34 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59223194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).