4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

C19H15BrN4OS — CID 1147139

IUPAC4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4OS/c1-24-18(12-6-8-14(20)9-7-12)22-23-19(24)26-11-13-10-17(25)21-16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H,21,25)
InChIKeyPMAHAGHAGCWXID-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.38
Rot. Bonds4

About 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one

4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (PubChem CID 1147139) has the molecular formula C19H15BrN4OS and a molecular weight of 427.33 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
PubChem CID1147139
Molecular FormulaC19H15BrN4OS
Molecular Weight427.33 g/mol
Exact Mass426.01
IUPAC Name4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
SMILESCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN4OS/c1-24-18(12-6-8-14(20)9-7-12)22-23-19(24)26-11-13-10-17(25)21-16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H,21,25)
InChIKeyPMAHAGHAGCWXID-UHFFFAOYSA-N
XLogP4.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one (CID 1147139) is 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is Cn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
The InChIKey is PMAHAGHAGCWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4OS/c1-24-18(12-6-8-14(20)9-7-12)22-23-19(24)26-11-13-10-17(25)21-16-5-3-2-4-15(13)16/h2-10H,11H2,1H3,(H,21,25).
What are the key properties of 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one?
4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one has a molecular weight of 427.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1147139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).